(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol

C13H22O3 — CID 163025926

IUPAC(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
SMILESC[C@H](O)C=CC1=C(CO)C[C@@H](O)CC1(C)C
InChIInChI=1S/C13H22O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9,11,14-16H,6-8H2,1-3H3/t9-,11+/m0/s1
InChIKeySUEHQRQENOZFTJ-GXSJLCMTSA-N
MW226.32 g/mol
LogP1.39
Rot. Bonds3

About (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol

(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol (PubChem CID 163025926) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
PubChem CID163025926
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
SMILESC[C@H](O)C=CC1=C(CO)C[C@@H](O)CC1(C)C
InChIInChI=1S/C13H22O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9,11,14-16H,6-8H2,1-3H3/t9-,11+/m0/s1
InChIKeySUEHQRQENOZFTJ-GXSJLCMTSA-N
XLogP1.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol with MolForge

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Related Compounds

(1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 167530375
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162998059
(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11298813
(1R)-4-[(1E,3R,7S,12S,16R,17E)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,17-dienyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 172991151
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol
CID 171662171
4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol
CID 57372420
cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol
CID 134994882
7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol
CID 144629236
(1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 42627189
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 130265978
3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
CID 91747800

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol (CID 163025926) is (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol is C[C@H](O)C=CC1=C(CO)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol?
The InChIKey is SUEHQRQENOZFTJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9,11,14-16H,6-8H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol?
(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol has a molecular weight of 226.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 163025926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).