(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione

C20H26O3 — CID 163012230

IUPAC(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(\C)CCC(=O)/C(C)=C\C[C@@H]12
InChIInChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-17(16(4)20(22)23-19)10-9-15(3)18(21)11-8-13/h6,9,12,17,19H,4-5,7-8,10-11H2,1-3H3/b13-6+,14-12?,15-9-/t17-,19-/m0/s1
InChIKeyMWYQRKSBBTVTOQ-IXJPXYCWSA-N
MW314.43 g/mol
LogP4.46
Rot. Bonds

About (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione

(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione (PubChem CID 163012230) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione.

Molecular Properties

Compound Name(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
PubChem CID163012230
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2C=C(C)CC/C=C(\C)CCC(=O)/C(C)=C\C[C@@H]12
InChIInChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-17(16(4)20(22)23-19)10-9-15(3)18(21)11-8-13/h6,9,12,17,19H,4-5,7-8,10-11H2,1-3H3/b13-6+,14-12?,15-9-/t17-,19-/m0/s1
InChIKeyMWYQRKSBBTVTOQ-IXJPXYCWSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione with MolForge

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Related Compounds

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Prostaglandins
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Aristolactone
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Tuberatolide A
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Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
Yezoquinolide
CID 51003543
Anthecotulide
CID 11962174
Cembratetraene-16,2:19,6-diolide
CID 23815258
6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 556919
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
3-Dehydronobilin
CID 131752038

Frequently Asked Questions

What is the IUPAC name of (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione?
The IUPAC name of (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione (CID 163012230) is (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione.
What is the SMILES notation for (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione?
The canonical SMILES for (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione is C=C1C(=O)O[C@H]2C=C(C)CC/C=C(\C)CCC(=O)/C(C)=C\C[C@@H]12.
What is the InChIKey of (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione?
The InChIKey is MWYQRKSBBTVTOQ-IXJPXYCWSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-17(16(4)20(22)23-19)10-9-15(3)18(21)11-8-13/h6,9,12,17,19H,4-5,7-8,10-11H2,1-3H3/b13-6+,14-12?,15-9-/t17-,19-/m0/s1.
What are the key properties of (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione?
(3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione has a molecular weight of 314.43 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5Z,10E,15aS)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione is sourced from PubChem (CID 163012230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).