(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one

C20H28O4 — CID 73293938

IUPAC(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
SMILESC=C1CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@H](O)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C20H28O4/c1-12-5-8-18(21)20(4)10-9-16(24-20)13(2)6-7-15-14(3)19(22)23-17(15)11-12/h11,16-18,21H,2,5-10H2,1,3-4H3/b12-11+/t16-,17-,18-,20+/m0/s1
InChIKeyZWUIONUUKVUPHT-SEDHWTCBSA-N
MW332.44 g/mol
LogP3.60
Rot. Bonds

About (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one

(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one (PubChem CID 73293938) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one.

Molecular Properties

Compound Name(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
PubChem CID73293938
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
SMILESC=C1CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@H](O)[C@@]2(C)CC[C@@H]1O2
InChIInChI=1S/C20H28O4/c1-12-5-8-18(21)20(4)10-9-16(24-20)13(2)6-7-15-14(3)19(22)23-17(15)11-12/h11,16-18,21H,2,5-10H2,1,3-4H3/b12-11+/t16-,17-,18-,20+/m0/s1
InChIKeyZWUIONUUKVUPHT-SEDHWTCBSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one with MolForge

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Related Compounds

(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112868
(4R,6R,9E,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112867
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(1S,2R,8R,10E,14S,15R)-2-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 10936554
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate
CID 53484166
[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
CID 162817607

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one?
The IUPAC name of (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one (CID 73293938) is (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one.
What is the SMILES notation for (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one?
The canonical SMILES for (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one is C=C1CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@H](O)[C@@]2(C)CC[C@@H]1O2.
What is the InChIKey of (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one?
The InChIKey is ZWUIONUUKVUPHT-SEDHWTCBSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-5-8-18(21)20(4)10-9-16(24-20)13(2)6-7-15-14(3)19(22)23-17(15)11-12/h11,16-18,21H,2,5-10H2,1,3-4H3/b12-11+/t16-,17-,18-,20+/m0/s1.
What are the key properties of (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one?
(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one has a molecular weight of 332.44 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one is sourced from PubChem (CID 73293938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).