[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate

C19H24O5 — CID 162892562

IUPAC[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12
InChIInChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,17+/m1/s1
InChIKeyGBKRLBCCEPHUKA-APILIXIJSA-N
MW332.40 g/mol
LogP2.91
Rot. Bonds2

About [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 162892562) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID162892562
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12
InChIInChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,17+/m1/s1
InChIKeyGBKRLBCCEPHUKA-APILIXIJSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 162892562) is [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@@H](OC(=O)C(C)C)[C@H]12.
What is the InChIKey of [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is GBKRLBCCEPHUKA-APILIXIJSA-N. The full InChI is InChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3/b11-9+,12-8-/t14-,15-,17+/m1/s1.
What are the key properties of [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 332.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162892562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).