(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

C20H28O4 — CID 162978416

IUPAC(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
SMILESC=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(CO)O[C@@H]3C[C@@H]12
InChIInChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m0/s1
InChIKeyPRUIDJLINDRLON-KTOVTDNHSA-N
MW332.44 g/mol
LogP3.46
Rot. Bonds1

About (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

(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 (PubChem CID 162978416) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162978416
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(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
SMILESC=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(CO)O[C@@H]3C[C@@H]12
InChIInChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m0/s1
InChIKeyPRUIDJLINDRLON-KTOVTDNHSA-N
XLogP3.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 72825347
(1R,3R,5S,8Z,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162846533
(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
(1S,3S,5R,15R,18R)-5-(hydroxymethyl)-18-(methoxymethyl)-9,13-dimethyl-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162957229
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
(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
1-hydroxy-11-(hydroxymethyl)-3,7-dimethyl-15-methylidene-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-14-one
CID 74405782
(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
CID 162965524
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
(3aR,5E,9E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carboxylic acid
CID 162993440

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(CO)O[C@@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is PRUIDJLINDRLON-KTOVTDNHSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.44 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162978416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).