(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol

C15H26O3 — CID 163015978

IUPAC(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol
SMILESC[C@@H](CO)[C@@H]1CC[C@H](C)[C@@]12CC=C(CO)[C@H](O)C2
InChIInChI=1S/C15H26O3/c1-10(8-16)13-4-3-11(2)15(13)6-5-12(9-17)14(18)7-15/h5,10-11,13-14,16-18H,3-4,6-9H2,1-2H3/t10-,11-,13-,14+,15-/m0/s1
InChIKeyZROMKBZACQHABO-RCZQDCHWSA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds3

About (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol

(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol (PubChem CID 163015978) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol.

Molecular Properties

Compound Name(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol
PubChem CID163015978
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol
SMILESC[C@@H](CO)[C@@H]1CC[C@H](C)[C@@]12CC=C(CO)[C@H](O)C2
InChIInChI=1S/C15H26O3/c1-10(8-16)13-4-3-11(2)15(13)6-5-12(9-17)14(18)7-15/h5,10-11,13-14,16-18H,3-4,6-9H2,1-2H3/t10-,11-,13-,14+,15-/m0/s1
InChIKeyZROMKBZACQHABO-RCZQDCHWSA-N
XLogP1.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.72
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,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol?
The IUPAC name of (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol (CID 163015978) is (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol.
What is the SMILES notation for (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol?
The canonical SMILES for (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol is C[C@@H](CO)[C@@H]1CC[C@H](C)[C@@]12CC=C(CO)[C@H](O)C2.
What is the InChIKey of (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol?
The InChIKey is ZROMKBZACQHABO-RCZQDCHWSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(8-16)13-4-3-11(2)15(13)6-5-12(9-17)14(18)7-15/h5,10-11,13-14,16-18H,3-4,6-9H2,1-2H3/t10-,11-,13-,14+,15-/m0/s1.
What are the key properties of (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol?
(1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9R)-8-(hydroxymethyl)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylspiro[4.5]dec-7-en-9-ol is sourced from PubChem (CID 163015978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).