(1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol

C27H32FNO6 — CID 129235199

IUPAC(1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol
SMILESCC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H32FNO6/c1-12-10-26-13(2)8-16-20(25(16,3)4)15(22(26)32)9-14(11-30)21(31)27(26,33)23(12)34-24-19-17(28)6-5-7-18(19)35-29-24/h5-7,9-10,13,15-16,20-23,30-33H,8,11H2,1-4H3/t13-,15+,16-,20+,21-,22?,23+,26+,27+/m1/s1
InChIKeyGCEUEGJEUHEXKS-CPWJZFKBSA-N
MW485.55 g/mol
LogP2.97
Rot. Bonds3

About (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol

(1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol (PubChem CID 129235199) has the molecular formula C27H32FNO6 and a molecular weight of 485.55 g/mol. Its IUPAC name is (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol.

Molecular Properties

Compound Name(1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol
PubChem CID129235199
Molecular FormulaC27H32FNO6
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name(1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol
SMILESCC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H32FNO6/c1-12-10-26-13(2)8-16-20(25(16,3)4)15(22(26)32)9-14(11-30)21(31)27(26,33)23(12)34-24-19-17(28)6-5-7-18(19)35-29-24/h5-7,9-10,13,15-16,20-23,30-33H,8,11H2,1-4H3/t13-,15+,16-,20+,21-,22?,23+,26+,27+/m1/s1
InChIKeyGCEUEGJEUHEXKS-CPWJZFKBSA-N
XLogP2.97
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol?
The IUPAC name of (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol (CID 129235199) is (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol.
What is the SMILES notation for (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol?
The canonical SMILES for (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol is CC1=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol?
The InChIKey is GCEUEGJEUHEXKS-CPWJZFKBSA-N. The full InChI is InChI=1S/C27H32FNO6/c1-12-10-26-13(2)8-16-20(25(16,3)4)15(22(26)32)9-14(11-30)21(31)27(26,33)23(12)34-24-19-17(28)6-5-7-18(19)35-29-24/h5-7,9-10,13,15-16,20-23,30-33H,8,11H2,1-4H3/t13-,15+,16-,20+,21-,22?,23+,26+,27+/m1/s1.
What are the key properties of (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol?
(1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol has a molecular weight of 485.55 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-5,6,15-triol is sourced from PubChem (CID 129235199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).