[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

C20H26O6 — CID 162872278

IUPAC[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C\C(=O)C[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H]12
InChIInChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6-/t12-,15-,16+,17-,18+/m0/s1
InChIKeyZQOKMZFGSMWPTI-PMLGKPOMSA-N
MW362.42 g/mol
LogP2.27
Rot. Bonds2

About [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162872278) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID162872278
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C\C(=O)C[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H]12
InChIInChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6-/t12-,15-,16+,17-,18+/m0/s1
InChIKeyZQOKMZFGSMWPTI-PMLGKPOMSA-N
XLogP2.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (CID 162872278) is [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2C/C(C)=C\C(=O)C[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H]12.
What is the InChIKey of [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZQOKMZFGSMWPTI-PMLGKPOMSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6-/t12-,15-,16+,17-,18+/m0/s1.
What are the key properties of [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162872278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).