(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one

C31H52O4 — CID 71080561

IUPAC(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one
SMILESCCC12OC(C)(CCCC(C)CCCC(C)(O)CC/C=C(\C)C(C)=O)CCC1=CC(O)C(C)=C2C
InChIInChI=1S/C31H52O4/c1-9-31-25(5)24(4)28(33)21-27(31)16-20-30(8,35-31)19-11-14-22(2)13-10-17-29(7,34)18-12-15-23(3)26(6)32/h15,21-22,28,33-34H,9-14,16-20H2,1-8H3/b23-15+
InChIKeyRDTPOXVLPGOYSK-HZHRSRAPSA-N
MW488.75 g/mol
LogP7.38
Rot. Bonds13

About (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one

(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one (PubChem CID 71080561) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one.

Molecular Properties

Compound Name(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one
PubChem CID71080561
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one
SMILESCCC12OC(C)(CCCC(C)CCCC(C)(O)CC/C=C(\C)C(C)=O)CCC1=CC(O)C(C)=C2C
InChIInChI=1S/C31H52O4/c1-9-31-25(5)24(4)28(33)21-27(31)16-20-30(8,35-31)19-11-14-22(2)13-10-17-29(7,34)18-12-15-23(3)26(6)32/h15,21-22,28,33-34H,9-14,16-20H2,1-8H3/b23-15+
InChIKeyRDTPOXVLPGOYSK-HZHRSRAPSA-N
XLogP7.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one?
The IUPAC name of (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one (CID 71080561) is (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one.
What is the SMILES notation for (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one?
The canonical SMILES for (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one is CCC12OC(C)(CCCC(C)CCCC(C)(O)CC/C=C(\C)C(C)=O)CCC1=CC(O)C(C)=C2C.
What is the InChIKey of (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one?
The InChIKey is RDTPOXVLPGOYSK-HZHRSRAPSA-N. The full InChI is InChI=1S/C31H52O4/c1-9-31-25(5)24(4)28(33)21-27(31)16-20-30(8,35-31)19-11-14-22(2)13-10-17-29(7,34)18-12-15-23(3)26(6)32/h15,21-22,28,33-34H,9-14,16-20H2,1-8H3/b23-15+.
What are the key properties of (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one?
(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one has a molecular weight of 488.75 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one is sourced from PubChem (CID 71080561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).