2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol

C16H22O4 — CID 121360807

IUPAC2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol
SMILESCOC1(OC)C=CC(C)(C)C(c2ccccc2)C1(O)O
InChIInChI=1S/C16H22O4/c1-14(2)10-11-15(19-3,20-4)16(17,18)13(14)12-8-6-5-7-9-12/h5-11,13,17-18H,1-4H3
InChIKeyBHGVKRVLQFHALE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.04
Rot. Bonds3

About 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol

2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol (PubChem CID 121360807) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol.

Molecular Properties

Compound Name2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol
PubChem CID121360807
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol
SMILESCOC1(OC)C=CC(C)(C)C(c2ccccc2)C1(O)O
InChIInChI=1S/C16H22O4/c1-14(2)10-11-15(19-3,20-4)16(17,18)13(14)12-8-6-5-7-9-12/h5-11,13,17-18H,1-4H3
InChIKeyBHGVKRVLQFHALE-UHFFFAOYSA-N
XLogP2.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol?
The IUPAC name of 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol (CID 121360807) is 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol.
What is the SMILES notation for 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol?
The canonical SMILES for 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol is COC1(OC)C=CC(C)(C)C(c2ccccc2)C1(O)O.
What is the InChIKey of 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol?
The InChIKey is BHGVKRVLQFHALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-14(2)10-11-15(19-3,20-4)16(17,18)13(14)12-8-6-5-7-9-12/h5-11,13,17-18H,1-4H3.
What are the key properties of 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol?
2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol has a molecular weight of 278.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-5,5-dimethyl-6-phenylcyclohex-3-ene-1,1-diol is sourced from PubChem (CID 121360807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).