[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate

C20H28O7 — CID 71306329

IUPAC[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]12
InChIInChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1
InChIKeyPBRMNFXOHFGVPZ-HVACLVPVSA-N
MW380.44 g/mol
LogP1.32
Rot. Bonds3

About [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate

[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate (PubChem CID 71306329) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate
PubChem CID71306329
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]12
InChIInChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1
InChIKeyPBRMNFXOHFGVPZ-HVACLVPVSA-N
XLogP1.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
The IUPAC name of [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate (CID 71306329) is [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
The canonical SMILES for [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate is C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
The InChIKey is PBRMNFXOHFGVPZ-HVACLVPVSA-N. The full InChI is InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1.
What are the key properties of [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate?
[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate has a molecular weight of 380.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate is sourced from PubChem (CID 71306329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).