2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol

C21H23NO3 — CID 170680633

IUPAC2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(Oc2cccnc2)cc1O
InChIInChI=1S/C21H23NO3/c1-13(2)17-7-6-14(3)9-18(17)21-19(23)10-16(11-20(21)24)25-15-5-4-8-22-12-15/h4-5,8-12,17-18,23-24H,1,6-7H2,2-3H3/t17-,18+/m0/s1
InChIKeyAKKAADBTFMSRPL-ZWKOTPCHSA-N
MW337.42 g/mol
LogP5.30
Rot. Bonds4

About 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol

2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol (PubChem CID 170680633) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol
PubChem CID170680633
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(Oc2cccnc2)cc1O
InChIInChI=1S/C21H23NO3/c1-13(2)17-7-6-14(3)9-18(17)21-19(23)10-16(11-20(21)24)25-15-5-4-8-22-12-15/h4-5,8-12,17-18,23-24H,1,6-7H2,2-3H3/t17-,18+/m0/s1
InChIKeyAKKAADBTFMSRPL-ZWKOTPCHSA-N
XLogP5.30
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol?
The IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol (CID 170680633) is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol.
What is the SMILES notation for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol?
The canonical SMILES for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(Oc2cccnc2)cc1O.
What is the InChIKey of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol?
The InChIKey is AKKAADBTFMSRPL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)17-7-6-14(3)9-18(17)21-19(23)10-16(11-20(21)24)25-15-5-4-8-22-12-15/h4-5,8-12,17-18,23-24H,1,6-7H2,2-3H3/t17-,18+/m0/s1.
What are the key properties of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol?
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol has a molecular weight of 337.42 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol is sourced from PubChem (CID 170680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).