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

C27H30FNO6 — CID 72709067

IUPAC(4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=CC23C(=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/C27H30FNO6/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/h5-7,9-10,13,15-16,20-21,23,30-31,33H,8,11H2,1-4H3/t13-,15+,16-,20+,21-,23+,26?,27+/m1/s1
InChIKeyBCXLHUZVZWFNPA-PCHSUXQUSA-N
MW483.54 g/mol
LogP3.18
Rot. Bonds3

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

(4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 72709067) has the molecular formula C27H30FNO6 and a molecular weight of 483.54 g/mol. Its IUPAC name is (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID72709067
Molecular FormulaC27H30FNO6
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name(4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=CC23C(=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/C27H30FNO6/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/h5-7,9-10,13,15-16,20-21,23,30-31,33H,8,11H2,1-4H3/t13-,15+,16-,20+,21-,23+,26?,27+/m1/s1
InChIKeyBCXLHUZVZWFNPA-PCHSUXQUSA-N
XLogP3.18
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 72709067) is (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=CC23C(=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 (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is BCXLHUZVZWFNPA-PCHSUXQUSA-N. The full InChI is InChI=1S/C27H30FNO6/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/h5-7,9-10,13,15-16,20-21,23,30-31,33H,8,11H2,1-4H3/t13-,15+,16-,20+,21-,23+,26?,27+/m1/s1.
What are the key properties of (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 483.54 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,9S,10R,12R,14R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 72709067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).