(1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol

C15H26O3 — CID 170988907

IUPAC(1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol
SMILESCC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H26O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12-14,16-18H,5,8-9H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyGWQAOVFVUUAQKJ-KBXIAJHMSA-N
MW254.37 g/mol
LogP2.17
Rot. Bonds4

About (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol

(1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol (PubChem CID 170988907) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol
PubChem CID170988907
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol
SMILESCC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H26O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12-14,16-18H,5,8-9H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyGWQAOVFVUUAQKJ-KBXIAJHMSA-N
XLogP2.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.17
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,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol (CID 170988907) is (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol is CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol?
The InChIKey is GWQAOVFVUUAQKJ-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)6-5-9-15(4,18)12-8-7-11(3)13(16)14(12)17/h6-7,12-14,16-18H,5,8-9H2,1-4H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol?
(1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol has a molecular weight of 254.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 170988907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).