(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one

C20H32O2 — CID 10267055

IUPAC(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one
SMILESC/C1=C\CC[C@](C)(O)[C@@H]2C(C(=O)C1)[C@@]1(C)CCC(C(C)C)C21
InChIInChI=1S/C20H32O2/c1-12(2)14-8-10-19(4)16(14)18-17(19)15(21)11-13(3)7-6-9-20(18,5)22/h7,12,14,16-18,22H,6,8-11H2,1-5H3/b13-7+/t14?,16?,17?,18-,19-,20-/m0/s1
InChIKeyGDSHUCXXDXYKPM-YEAHULPPSA-N
MW304.47 g/mol
LogP4.37
Rot. Bonds1

About (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one

(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one (PubChem CID 10267055) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one.

Molecular Properties

Compound Name(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one
PubChem CID10267055
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one
SMILESC/C1=C\CC[C@](C)(O)[C@@H]2C(C(=O)C1)[C@@]1(C)CCC(C(C)C)C21
InChIInChI=1S/C20H32O2/c1-12(2)14-8-10-19(4)16(14)18-17(19)15(21)11-13(3)7-6-9-20(18,5)22/h7,12,14,16-18,22H,6,8-11H2,1-5H3/b13-7+/t14?,16?,17?,18-,19-,20-/m0/s1
InChIKeyGDSHUCXXDXYKPM-YEAHULPPSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one?
The IUPAC name of (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one (CID 10267055) is (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one.
What is the SMILES notation for (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one?
The canonical SMILES for (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one is C/C1=C\CC[C@](C)(O)[C@@H]2C(C(=O)C1)[C@@]1(C)CCC(C(C)C)C21.
What is the InChIKey of (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one?
The InChIKey is GDSHUCXXDXYKPM-YEAHULPPSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)14-8-10-19(4)16(14)18-17(19)15(21)11-13(3)7-6-9-20(18,5)22/h7,12,14,16-18,22H,6,8-11H2,1-5H3/b13-7+/t14?,16?,17?,18-,19-,20-/m0/s1.
What are the key properties of (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one?
(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one has a molecular weight of 304.47 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one is sourced from PubChem (CID 10267055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).