(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol

C15H26O3 — CID 139590382

IUPAC(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol
SMILESCC1(C)CC[C@@H](O)[C@@](C)(O)[C@]12CC=C(CO)CC2
InChIInChI=1S/C15H26O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,12,16-18H,5-10H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyNRESOMIXBWWFID-YUELXQCFSA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds1

About (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol

(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol (PubChem CID 139590382) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol.

Molecular Properties

Compound Name(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol
PubChem CID139590382
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol
SMILESCC1(C)CC[C@@H](O)[C@@](C)(O)[C@]12CC=C(CO)CC2
InChIInChI=1S/C15H26O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,12,16-18H,5-10H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyNRESOMIXBWWFID-YUELXQCFSA-N
XLogP2.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5471228
CID 5471228
CID 14433069
CID 14433069
CID 14433088
CID 14433088
CID 13890776
CID 13890776
CID 25016670
CID 25016670
CID 46217788
CID 46217788
CID 71746438
CID 71746438
CID 637237
CID 637237
CID 12313756
CID 12313756
CID 42608309
CID 42608309
CID 25201856
CID 25201856
CID 73346008
CID 73346008

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol?
The IUPAC name of (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol (CID 139590382) is (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol.
What is the SMILES notation for (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol?
The canonical SMILES for (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol is CC1(C)CC[C@@H](O)[C@@](C)(O)[C@]12CC=C(CO)CC2.
What is the InChIKey of (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol?
The InChIKey is NRESOMIXBWWFID-YUELXQCFSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,12,16-18H,5-10H2,1-3H3/t12-,14-,15+/m1/s1.
What are the key properties of (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol?
(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol has a molecular weight of 254.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol is sourced from PubChem (CID 139590382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).