(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol

C25H40O2 — CID 101081672

IUPAC(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol
SMILESCO[C@H]1/C(=C\C(C)=C\CC2=C(C)CCCC2(C)C)C(C(C)(C)C)=C(C)[C@@H]1O
InChIInChI=1S/C25H40O2/c1-16(12-13-20-17(2)11-10-14-25(20,7)8)15-19-21(24(4,5)6)18(3)22(26)23(19)27-9/h12,15,22-23,26H,10-11,13-14H2,1-9H3/b16-12+,19-15-/t22-,23-/m0/s1
InChIKeyTVABLCOWVRLDQU-OPQWUYRZSA-N
MW372.59 g/mol
LogP6.53
Rot. Bonds4

About (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol

(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol (PubChem CID 101081672) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol
PubChem CID101081672
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol
SMILESCO[C@H]1/C(=C\C(C)=C\CC2=C(C)CCCC2(C)C)C(C(C)(C)C)=C(C)[C@@H]1O
InChIInChI=1S/C25H40O2/c1-16(12-13-20-17(2)11-10-14-25(20,7)8)15-19-21(24(4,5)6)18(3)22(26)23(19)27-9/h12,15,22-23,26H,10-11,13-14H2,1-9H3/b16-12+,19-15-/t22-,23-/m0/s1
InChIKeyTVABLCOWVRLDQU-OPQWUYRZSA-N
XLogP6.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol with MolForge

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Related Compounds

(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
CID 14409074
Myxol
CID 16061290
beta-Citraurol
CID 23426325
(6E,10S,11S,14E,15aS)-10-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-ol
CID 24950832
beta-Carotene-3,4,3'4'-tetrol
CID 14631341
(3S,4S,2'S)-4-Hydroxymyxol
CID 134721757
(3S,4R,3'R,4'R)-Crustaxanthin
CID 163005269
3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-triol
CID 44237363
4-Hydroxyzeaxanthin
CID 100966303
(3R,4R,3'S,4'R)-Crustaxanthin
CID 163005271
(3R,4R)-4-Hydroxyrubixanthin
CID 163031666
(3S,4R,2'S)-4-Hydroxymyxol
CID 163057272

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol?
The IUPAC name of (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol (CID 101081672) is (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol is CO[C@H]1/C(=C\C(C)=C\CC2=C(C)CCCC2(C)C)C(C(C)(C)C)=C(C)[C@@H]1O.
What is the InChIKey of (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol?
The InChIKey is TVABLCOWVRLDQU-OPQWUYRZSA-N. The full InChI is InChI=1S/C25H40O2/c1-16(12-13-20-17(2)11-10-14-25(20,7)8)15-19-21(24(4,5)6)18(3)22(26)23(19)27-9/h12,15,22-23,26H,10-11,13-14H2,1-9H3/b16-12+,19-15-/t22-,23-/m0/s1.
What are the key properties of (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol?
(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol has a molecular weight of 372.59 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol is sourced from PubChem (CID 101081672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).