(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

C20H28O3 — CID 163001826

IUPAC(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C)CCC/C(CO)=C/C[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-6-4-8-15(2)12-19-18(16(3)20(22)23-19)11-10-17(13-21)9-5-7-14/h6,8,10,18-19,21H,3-5,7,9,11-13H2,1-2H3/b14-6+,15-8+,17-10-/t18-,19-/m0/s1
InChIKeySXRMBYZSTKWCAI-ZPUHUWEMSA-N
MW316.44 g/mol
LogP4.25
Rot. Bonds1

About (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 163001826) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID163001826
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C)CCC/C(CO)=C/C[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-6-4-8-15(2)12-19-18(16(3)20(22)23-19)11-10-17(13-21)9-5-7-14/h6,8,10,18-19,21H,3-5,7,9,11-13H2,1-2H3/b14-6+,15-8+,17-10-/t18-,19-/m0/s1
InChIKeySXRMBYZSTKWCAI-ZPUHUWEMSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
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,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one with MolForge

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Related Compounds

(3aR,5Z,9Z,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162910969
(5E,9E,13E)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 177465486
(3aR,5Z,9E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 24899913
(3aR,5E,7R,9E,11aS)-7-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162979839
(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162854683
(3aR,5E,9E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylic acid
CID 162993440
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
(3aR,7aR)-6-[(5S)-5-hydroxyhexan-2-yl]-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
CID 71573980
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921

Frequently Asked Questions

What is the IUPAC name of (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one (CID 163001826) is (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C)CCC/C(CO)=C/C[C@@H]12.
What is the InChIKey of (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is SXRMBYZSTKWCAI-ZPUHUWEMSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-6-4-8-15(2)12-19-18(16(3)20(22)23-19)11-10-17(13-21)9-5-7-14/h6,8,10,18-19,21H,3-5,7,9,11-13H2,1-2H3/b14-6+,15-8+,17-10-/t18-,19-/m0/s1.
What are the key properties of (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 163001826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).