(4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one

C20H32O3 — CID 171037998

IUPAC(4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one
SMILESC/C1=C\C=C(\C(C)C)[C@@H](O)C[C@](C)(O)C(=O)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O3/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19(22)20(5,23)13-18(17)21/h8-9,11,14,18,21,23H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,20-/m0/s1
InChIKeyUWCDFXBLLXOWRX-GUFHTRJOSA-N
MW320.47 g/mol
LogP4.11
Rot. Bonds1

About (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one

(4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one (PubChem CID 171037998) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one.

Molecular Properties

Compound Name(4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one
PubChem CID171037998
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one
SMILESC/C1=C\C=C(\C(C)C)[C@@H](O)C[C@](C)(O)C(=O)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O3/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19(22)20(5,23)13-18(17)21/h8-9,11,14,18,21,23H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,20-/m0/s1
InChIKeyUWCDFXBLLXOWRX-GUFHTRJOSA-N
XLogP4.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one?
The IUPAC name of (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one (CID 171037998) is (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one.
What is the SMILES notation for (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one?
The canonical SMILES for (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one is C/C1=C\C=C(\C(C)C)[C@@H](O)C[C@](C)(O)C(=O)CC/C(C)=C/CC1.
What is the InChIKey of (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one?
The InChIKey is UWCDFXBLLXOWRX-GUFHTRJOSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19(22)20(5,23)13-18(17)21/h8-9,11,14,18,21,23H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,20-/m0/s1.
What are the key properties of (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one?
(4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one has a molecular weight of 320.47 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,10Z,12S,14S)-12,14-dihydroxy-4,8,14-trimethyl-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-one is sourced from PubChem (CID 171037998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).