(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol

C24H28O3 — CID 155521128

IUPAC(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol
SMILESC=C(C)[C@H]1CC[C@@]2(C)Oc3cc(O)cc(CCc4ccccc4)c3[C@@H]1[C@H]2O
InChIInChI=1S/C24H28O3/c1-15(2)19-11-12-24(3)23(26)22(19)21-17(13-18(25)14-20(21)27-24)10-9-16-7-5-4-6-8-16/h4-8,13-14,19,22-23,25-26H,1,9-12H2,2-3H3/t19-,22-,23-,24-/m1/s1
InChIKeyWPFDHNWPZAVYAK-OTUUDDROSA-N
MW364.49 g/mol
LogP4.76
Rot. Bonds4

About (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol

(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol (PubChem CID 155521128) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol.

Molecular Properties

Compound Name(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol
PubChem CID155521128
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol
SMILESC=C(C)[C@H]1CC[C@@]2(C)Oc3cc(O)cc(CCc4ccccc4)c3[C@@H]1[C@H]2O
InChIInChI=1S/C24H28O3/c1-15(2)19-11-12-24(3)23(26)22(19)21-17(13-18(25)14-20(21)27-24)10-9-16-7-5-4-6-8-16/h4-8,13-14,19,22-23,25-26H,1,9-12H2,2-3H3/t19-,22-,23-,24-/m1/s1
InChIKeyWPFDHNWPZAVYAK-OTUUDDROSA-N
XLogP4.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
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 (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol?
The IUPAC name of (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol (CID 155521128) is (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol.
What is the SMILES notation for (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol?
The canonical SMILES for (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol is C=C(C)[C@H]1CC[C@@]2(C)Oc3cc(O)cc(CCc4ccccc4)c3[C@@H]1[C@H]2O.
What is the InChIKey of (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol?
The InChIKey is WPFDHNWPZAVYAK-OTUUDDROSA-N. The full InChI is InChI=1S/C24H28O3/c1-15(2)19-11-12-24(3)23(26)22(19)21-17(13-18(25)14-20(21)27-24)10-9-16-7-5-4-6-8-16/h4-8,13-14,19,22-23,25-26H,1,9-12H2,2-3H3/t19-,22-,23-,24-/m1/s1.
What are the key properties of (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol?
(1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol has a molecular weight of 364.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S,13R)-9-methyl-3-(2-phenylethyl)-12-prop-1-en-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,13-diol is sourced from PubChem (CID 155521128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).