(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate

C15H28O3 — CID 139200325

IUPAC(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate
SMILESC[C@H](CCO)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)(C)C=C12.O
InChIInChI=1S/C15H26O2.H2O/c1-10(5-6-16)11-7-13(17)15(4)9-14(2,3)8-12(11)15;/h8,10-11,13,16-17H,5-7,9H2,1-4H3;1H2/t10-,11+,13+,15+;/m1./s1
InChIKeyUEOWYWBNCFUKQU-XNZCUVLASA-N
MW256.39 g/mol
LogP1.92
Rot. Bonds3

About (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate

(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate (PubChem CID 139200325) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate.

Molecular Properties

Compound Name(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate
PubChem CID139200325
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate
SMILESC[C@H](CCO)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)(C)C=C12.O
InChIInChI=1S/C15H26O2.H2O/c1-10(5-6-16)11-7-13(17)15(4)9-14(2,3)8-12(11)15;/h8,10-11,13,16-17H,5-7,9H2,1-4H3;1H2/t10-,11+,13+,15+;/m1./s1
InChIKeyUEOWYWBNCFUKQU-XNZCUVLASA-N
XLogP1.92
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-ene-4,10,12-triol
CID 162815916
2,2-dihydroxy-5-(4-hydroxybutan-2-yl)oxan-4-one;trihydrate
CID 157123376
3-(4-iminocyclohexyl)butan-1-ol
CID 163654556
2-(4-hydroxybutan-2-yl)cycloheptan-1-one
CID 130126460
(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol
CID 10609079
3-[3-(2-hydroxyethyl)cyclopentyl]butan-1-ol
CID 67877346
4-propan-2-ylcyclopentane-1,2-diol
CID 20608687
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884
(1S)-4-hexan-2-yl-2-(hydroxymethyl)-1-methylcyclopentan-1-ol
CID 143523992
trans-(1S,2S)-2-[(1-hydroxy-4-methylpentan-3-yl)amino]cyclopentan-1-ol
CID 106349423
(2,2-dimethyl-3-propan-2-ylcyclobutyl)methanol
CID 175095277
cis-(4S,6R)-1,6-dimethyl-4-[(2R)-pentan-2-yl]cyclohexane-1,2-diol
CID 129073832

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate?
The IUPAC name of (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate (CID 139200325) is (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate.
What is the SMILES notation for (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate?
The canonical SMILES for (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate is C[C@H](CCO)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)(C)C=C12.O.
What is the InChIKey of (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate?
The InChIKey is UEOWYWBNCFUKQU-XNZCUVLASA-N. The full InChI is InChI=1S/C15H26O2.H2O/c1-10(5-6-16)11-7-13(17)15(4)9-14(2,3)8-12(11)15;/h8,10-11,13,16-17H,5-7,9H2,1-4H3;1H2/t10-,11+,13+,15+;/m1./s1.
What are the key properties of (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate?
(1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate has a molecular weight of 256.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6aS)-3-[(2R)-4-hydroxybutan-2-yl]-5,5,6a-trimethyl-1,2,3,6-tetrahydropentalen-1-ol;hydrate is sourced from PubChem (CID 139200325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).