[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone

C44H66O9 — CID 158921090

IUPAC[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC)[C@@H]12.C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C/CC2OC2(C)C)CO)[C@H]1C(C)=O
InChIInChI=1S/C23H34O5.C21H32O4/c1-14-8-7-9-15(2)21-17(11-10-14)18(13-26-22(21)25-6)19(27-16(3)24)12-20-23(4,5)28-20;1-13-6-8-18-21(5,25-18)11-10-16(19(13)14(2)23)15(12-22)7-9-17-20(3,4)24-17/h8,13,17,19-22H,2,7,9-12H2,1,3-6H3;7,16-19,22H,1,6,8-12H2,2-5H3/b14-8+;15-7+/t17-,19?,20?,21+,22+;16-,17?,18+,19-,21+/m11/s1
InChIKeyJHVNWMLVAYYXJS-DNIHVAITSA-N
MW739.00 g/mol
LogP8.26
Rot. Bonds10

About [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone

[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone (PubChem CID 158921090) has the molecular formula C44H66O9 and a molecular weight of 739.00 g/mol. Its IUPAC name is [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone.

Molecular Properties

Compound Name[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone
PubChem CID158921090
Molecular FormulaC44H66O9
Molecular Weight739.00 g/mol
Exact Mass738.47
IUPAC Name[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC)[C@@H]12.C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C/CC2OC2(C)C)CO)[C@H]1C(C)=O
InChIInChI=1S/C23H34O5.C21H32O4/c1-14-8-7-9-15(2)21-17(11-10-14)18(13-26-22(21)25-6)19(27-16(3)24)12-20-23(4,5)28-20;1-13-6-8-18-21(5,25-18)11-10-16(19(13)14(2)23)15(12-22)7-9-17-20(3,4)24-17/h8,13,17,19-22H,2,7,9-12H2,1,3-6H3;7,16-19,22H,1,6,8-12H2,2-5H3/b14-8+;15-7+/t17-,19?,20?,21+,22+;16-,17?,18+,19-,21+/m11/s1
InChIKeyJHVNWMLVAYYXJS-DNIHVAITSA-N
XLogP8.26
TPSA119.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone with MolForge

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Related Compounds

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[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
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CID 22832328
[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone?
The IUPAC name of [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone (CID 158921090) is [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone.
What is the SMILES notation for [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone?
The canonical SMILES for [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone is C=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC)[C@@H]12.C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C/CC2OC2(C)C)CO)[C@H]1C(C)=O.
What is the InChIKey of [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone?
The InChIKey is JHVNWMLVAYYXJS-DNIHVAITSA-N. The full InChI is InChI=1S/C23H34O5.C21H32O4/c1-14-8-7-9-15(2)21-17(11-10-14)18(13-26-22(21)25-6)19(27-16(3)24)12-20-23(4,5)28-20;1-13-6-8-18-21(5,25-18)11-10-16(19(13)14(2)23)15(12-22)7-9-17-20(3,4)24-17/h8,13,17,19-22H,2,7,9-12H2,1,3-6H3;7,16-19,22H,1,6,8-12H2,2-5H3/b14-8+;15-7+/t17-,19?,20?,21+,22+;16-,17?,18+,19-,21+/m11/s1.
What are the key properties of [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone?
[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone has a molecular weight of 739.00 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone is sourced from PubChem (CID 158921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).