(13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one

C27H32FNO6 — CID 129235203

IUPAC(13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one
SMILESCC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1Oc1noc2cccc(F)c12)C(C)(C)C(C)C[C@H]3C
InChIInChI=1S/C27H32FNO6/c1-13-11-26-15(3)9-14(2)25(4,5)17(22(26)32)10-16(12-30)21(31)27(26,33)23(13)34-24-20-18(28)7-6-8-19(20)35-29-24/h6-8,10-11,14-15,17,21,23,30-31,33H,9,12H2,1-5H3/t14?,15-,17?,21?,23?,26?,27?/m1/s1
InChIKeyBPKMHYIQAYAEPH-DEZBILDLSA-N
MW485.55 g/mol
LogP3.57
Rot. Bonds3

About (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one

(13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one (PubChem CID 129235203) has the molecular formula C27H32FNO6 and a molecular weight of 485.55 g/mol. Its IUPAC name is (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one.

Molecular Properties

Compound Name(13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one
PubChem CID129235203
Molecular FormulaC27H32FNO6
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name(13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one
SMILESCC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1Oc1noc2cccc(F)c12)C(C)(C)C(C)C[C@H]3C
InChIInChI=1S/C27H32FNO6/c1-13-11-26-15(3)9-14(2)25(4,5)17(22(26)32)10-16(12-30)21(31)27(26,33)23(13)34-24-20-18(28)7-6-8-19(20)35-29-24/h6-8,10-11,14-15,17,21,23,30-31,33H,9,12H2,1-5H3/t14?,15-,17?,21?,23?,26?,27?/m1/s1
InChIKeyBPKMHYIQAYAEPH-DEZBILDLSA-N
XLogP3.57
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
The IUPAC name of (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one (CID 129235203) is (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one.
What is the SMILES notation for (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
The canonical SMILES for (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one is CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1Oc1noc2cccc(F)c12)C(C)(C)C(C)C[C@H]3C.
What is the InChIKey of (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
The InChIKey is BPKMHYIQAYAEPH-DEZBILDLSA-N. The full InChI is InChI=1S/C27H32FNO6/c1-13-11-26-15(3)9-14(2)25(4,5)17(22(26)32)10-16(12-30)21(31)27(26,33)23(13)34-24-20-18(28)7-6-8-19(20)35-29-24/h6-8,10-11,14-15,17,21,23,30-31,33H,9,12H2,1-5H3/t14?,15-,17?,21?,23?,26?,27?/m1/s1.
What are the key properties of (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
(13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one has a molecular weight of 485.55 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,10,10,11,13-pentamethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one is sourced from PubChem (CID 129235203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).