(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

C21H32O4 — CID 90658313

IUPAC(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOCC1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)CC(O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1
InChIKeyJYZGDIADQSQUAG-POPLHLQASA-N
MW348.48 g/mol
LogP2.89
Rot. Bonds3

About (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 90658313) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID90658313
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOCC1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)CC(O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1
InChIKeyJYZGDIADQSQUAG-POPLHLQASA-N
XLogP2.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cotylenol
CID 11068110
(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
CID 72704483
Brassicicene B
CID 139588548
Lobocrasol
CID 101485781
Brassicicene G
CID 132966784
Brassicicene E
CID 139583166
Brassicicene H
CID 139585185
Brassicicene D
CID 139585517
Brassicicene F
CID 139585993
Brassicicene C
CID 139586980
Brassicicene A
CID 139587739
Brassicicene L
CID 139591481

Frequently Asked Questions

What is the IUPAC name of (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 90658313) is (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is COCC1(O)CC[C@@H]2/C1=C\[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)CC(O)[C@@H]2C.
What is the InChIKey of (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is JYZGDIADQSQUAG-POPLHLQASA-N. The full InChI is InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1.
What are the key properties of (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one has a molecular weight of 348.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 90658313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).