(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol

C15H26O3 — CID 127039859

IUPAC(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol
SMILESCC(C)C1=CC[C@H](CO)[C@]12CC[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C15H26O3/c1-10(2)12-5-4-11(9-16)15(12)7-6-14(3,18)13(17)8-15/h5,10-11,13,16-18H,4,6-9H2,1-3H3/t11-,13+,14+,15-/m1/s1
InChIKeyQWAJQOZHWOAWPW-UQOMUDLDSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds2

About (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol

(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol (PubChem CID 127039859) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol.

Molecular Properties

Compound Name(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol
PubChem CID127039859
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol
SMILESCC(C)C1=CC[C@H](CO)[C@]12CC[C@](C)(O)[C@@H](O)C2
InChIInChI=1S/C15H26O3/c1-10(2)12-5-4-11(9-16)15(12)7-6-14(3,18)13(17)8-15/h5,10-11,13,16-18H,4,6-9H2,1-3H3/t11-,13+,14+,15-/m1/s1
InChIKeyQWAJQOZHWOAWPW-UQOMUDLDSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
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 (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol?
The IUPAC name of (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol (CID 127039859) is (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol.
What is the SMILES notation for (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol?
The canonical SMILES for (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol is CC(C)C1=CC[C@H](CO)[C@]12CC[C@](C)(O)[C@@H](O)C2.
What is the InChIKey of (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol?
The InChIKey is QWAJQOZHWOAWPW-UQOMUDLDSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)12-5-4-11(9-16)15(12)7-6-14(3,18)13(17)8-15/h5,10-11,13,16-18H,4,6-9H2,1-3H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol?
(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol is sourced from PubChem (CID 127039859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).