[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate

C24H38O5 — CID 163071397

IUPAC[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate
SMILESCO[C@@H]1O[C@@H](OC)[C@H]2/C1=C\C/C=C(\C)C[C@H](OC(C)=O)[C@@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C24H38O5/c1-15(2)10-8-12-17(4)21-20(28-18(5)25)14-16(3)11-9-13-19-22(21)24(27-7)29-23(19)26-6/h10-11,13,17,20-24H,8-9,12,14H2,1-7H3/b16-11+,19-13+/t17-,20-,21-,22-,23+,24+/m0/s1
InChIKeyVWHQXHJRUSIYEY-VZJBLZGMSA-N
MW406.56 g/mol
LogP5.17
Rot. Bonds7

About [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate

[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate (PubChem CID 163071397) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate
PubChem CID163071397
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate
SMILESCO[C@@H]1O[C@@H](OC)[C@H]2/C1=C\C/C=C(\C)C[C@H](OC(C)=O)[C@@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C24H38O5/c1-15(2)10-8-12-17(4)21-20(28-18(5)25)14-16(3)11-9-13-19-22(21)24(27-7)29-23(19)26-6/h10-11,13,17,20-24H,8-9,12,14H2,1-7H3/b16-11+,19-13+/t17-,20-,21-,22-,23+,24+/m0/s1
InChIKeyVWHQXHJRUSIYEY-VZJBLZGMSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

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CID 73755210
[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 23655342
Zahavin A
CID 21585434
[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate
CID 11755249
[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
(1R,2S)-1-((1R,4aS,11aR)-1-acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl)-4-methylpent-3-ene-1,2-diyl diacetate
CID 54585298
[(1R,4aS,7E,11aR)-4-(1-acetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 21603663
calicophirin B
CID 23427154
[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
CID 127040424
[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
CID 127040425
[(E,5S)-5-[(1R,4aS,7E,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 20056390
(3R,3aE,6E,9R,10S,10aS)-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
CID 44235202

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate?
The IUPAC name of [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate (CID 163071397) is [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate.
What is the SMILES notation for [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate?
The canonical SMILES for [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate is CO[C@@H]1O[C@@H](OC)[C@H]2/C1=C\C/C=C(\C)C[C@H](OC(C)=O)[C@@H]2[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate?
The InChIKey is VWHQXHJRUSIYEY-VZJBLZGMSA-N. The full InChI is InChI=1S/C24H38O5/c1-15(2)10-8-12-17(4)21-20(28-18(5)25)14-16(3)11-9-13-19-22(21)24(27-7)29-23(19)26-6/h10-11,13,17,20-24H,8-9,12,14H2,1-7H3/b16-11+,19-13+/t17-,20-,21-,22-,23+,24+/m0/s1.
What are the key properties of [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate?
[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate is sourced from PubChem (CID 163071397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).