(2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one

C25H40O2 — CID 177408906

IUPAC(2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one
SMILESC=C1C(=O)C(C)=C(C)C2=C1CC[C@@](C)(C[C@H](C)C[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C25H40O2/c1-16(2)10-9-11-17(3)14-18(4)15-25(8)13-12-22-21(7)23(26)19(5)20(6)24(22)27-25/h16-18H,7,9-15H2,1-6,8H3/t17-,18-,25+/m1/s1
InChIKeyYXBPYEPWQZCNNY-GAKIBJFNSA-N
MW372.59 g/mol
LogP7.16
Rot. Bonds8

About (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one

(2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one (PubChem CID 177408906) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name(2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one
PubChem CID177408906
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one
SMILESC=C1C(=O)C(C)=C(C)C2=C1CC[C@@](C)(C[C@H](C)C[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C25H40O2/c1-16(2)10-9-11-17(3)14-18(4)15-25(8)13-12-22-21(7)23(26)19(5)20(6)24(22)27-25/h16-18H,7,9-15H2,1-6,8H3/t17-,18-,25+/m1/s1
InChIKeyYXBPYEPWQZCNNY-GAKIBJFNSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one with MolForge

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Related Compounds

(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
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CID 163004757
2,2,7,8-Tetramethyl-5,6-ortho-quinonechroman
CID 192898
2,7,8-Trimethyl-2(4,8,12-trimethyltridecyl)5,6-chromandione
CID 10950059
2,5,8-Trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 75033058
2,7,8-Trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 100958630
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
2,2,7,8-Tetramethyl-5-methylidene-3,4-dihydrochromen-6-one
CID 59583916
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 68424034
2-Ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione
CID 70301232
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70537541
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one?
The IUPAC name of (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one (CID 177408906) is (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one.
What is the SMILES notation for (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one?
The canonical SMILES for (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one is C=C1C(=O)C(C)=C(C)C2=C1CC[C@@](C)(C[C@H](C)C[C@H](C)CCCC(C)C)O2.
What is the InChIKey of (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one?
The InChIKey is YXBPYEPWQZCNNY-GAKIBJFNSA-N. The full InChI is InChI=1S/C25H40O2/c1-16(2)10-9-11-17(3)14-18(4)15-25(8)13-12-22-21(7)23(26)19(5)20(6)24(22)27-25/h16-18H,7,9-15H2,1-6,8H3/t17-,18-,25+/m1/s1.
What are the key properties of (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one?
(2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one has a molecular weight of 372.59 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7,8-trimethyl-5-methylidene-2-[(2R,4R)-2,4,8-trimethylnonyl]-3,4-dihydrochromen-6-one is sourced from PubChem (CID 177408906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).