(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol

C15H24O3 — CID 139590763

IUPAC(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol
SMILESC=C1[C@@H](O)C[C@H](O)C(C)(C)[C@]12CC=C(CO)CC2
InChIInChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3/t12-,13-,15-/m0/s1
InChIKeyKYEPXJWFBINNCW-YDHLFZDLSA-N
MW252.35 g/mol
LogP1.78
Rot. Bonds1

About (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol

(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol (PubChem CID 139590763) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol.

Molecular Properties

Compound Name(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol
PubChem CID139590763
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol
SMILESC=C1[C@@H](O)C[C@H](O)C(C)(C)[C@]12CC=C(CO)CC2
InChIInChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3/t12-,13-,15-/m0/s1
InChIKeyKYEPXJWFBINNCW-YDHLFZDLSA-N
XLogP1.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol?
The IUPAC name of (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol (CID 139590763) is (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol.
What is the SMILES notation for (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol?
The canonical SMILES for (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol is C=C1[C@@H](O)C[C@H](O)C(C)(C)[C@]12CC=C(CO)CC2.
What is the InChIKey of (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol?
The InChIKey is KYEPXJWFBINNCW-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol?
(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol has a molecular weight of 252.35 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol is sourced from PubChem (CID 139590763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).