[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate

C24H34O7 — CID 53380410

IUPAC[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1CCC[C@@](C)(OC(C)=O)CC[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h10,12,14,18,21-22,28H,1,7-9,11,13H2,2-6H3/b12-10+/t18-,21+,22+,24-/m1/s1
InChIKeyQMAHICUNPZGURX-HRDJCTBBSA-N
MW434.53 g/mol
LogP3.76
Rot. Bonds5

About [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate

[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate (PubChem CID 53380410) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
PubChem CID53380410
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1CCC[C@@](C)(OC(C)=O)CC[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h10,12,14,18,21-22,28H,1,7-9,11,13H2,2-6H3/b12-10+/t18-,21+,22+,24-/m1/s1
InChIKeyQMAHICUNPZGURX-HRDJCTBBSA-N
XLogP3.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate with MolForge

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Related Compounds

[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
[(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
CID 163109164
[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522
[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
CID 163191584
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
CID 162947528
(1-methylcyclobutyl) acetate
CID 13396130
[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
[(1R,4aS,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 44605892
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate
CID 73067247
[(1R,4aS,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
CID 171319429

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate (CID 53380410) is [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate is C=C1CCC[C@@](C)(OC(C)=O)CC[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
The InChIKey is QMAHICUNPZGURX-HRDJCTBBSA-N. The full InChI is InChI=1S/C24H34O7/c1-15-8-7-11-24(6,31-17(3)26)13-9-18-19(20(27)10-12-23(4,5)28)14-29-22(21(15)18)30-16(2)25/h10,12,14,18,21-22,28H,1,7-9,11,13H2,2-6H3/b12-10+/t18-,21+,22+,24-/m1/s1.
What are the key properties of [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 53380410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).