(6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol

C15H28O3 — CID 73354957

IUPAC(6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol
SMILESCC1=CC[C@H]([C@](C)(O)CCC(O)C(C)(C)O)CC1
InChIInChI=1S/C15H28O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,12-13,16-18H,6-10H2,1-4H3/t12-,13?,15+/m0/s1
InChIKeyVJRDDDSFQNYGBK-RMTCENKZSA-N
MW256.39 g/mol
LogP2.40
Rot. Bonds5

About (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol

(6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol (PubChem CID 73354957) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol.

Molecular Properties

Compound Name(6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol
PubChem CID73354957
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol
SMILESCC1=CC[C@H]([C@](C)(O)CCC(O)C(C)(C)O)CC1
InChIInChI=1S/C15H28O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,12-13,16-18H,6-10H2,1-4H3/t12-,13?,15+/m0/s1
InChIKeyVJRDDDSFQNYGBK-RMTCENKZSA-N
XLogP2.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.40
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 (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol?
The IUPAC name of (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol (CID 73354957) is (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol.
What is the SMILES notation for (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol?
The canonical SMILES for (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol is CC1=CC[C@H]([C@](C)(O)CCC(O)C(C)(C)O)CC1.
What is the InChIKey of (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol?
The InChIKey is VJRDDDSFQNYGBK-RMTCENKZSA-N. The full InChI is InChI=1S/C15H28O3/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,12-13,16-18H,6-10H2,1-4H3/t12-,13?,15+/m0/s1.
What are the key properties of (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol?
(6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol has a molecular weight of 256.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]heptane-2,3,6-triol is sourced from PubChem (CID 73354957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).