(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol

C30H36FNO6 — CID 129235060

IUPAC(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H36FNO6/c1-14-12-29-15(2)10-18-22(27(18,3)4)17(23(29)33)11-16-13-35-28(5,6)37-25(16)30(29,34)24(14)36-26-21-19(31)8-7-9-20(21)38-32-26/h7-9,11-12,15,17-18,22-25,33-34H,10,13H2,1-6H3/t15-,17+,18-,22+,23?,24+,25-,29+,30-/m1/s1
InChIKeyLEXWFRASOWMFNA-IGLAYZHZSA-N
MW525.62 g/mol
LogP4.77
Rot. Bonds2

About (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol

(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol (PubChem CID 129235060) has the molecular formula C30H36FNO6 and a molecular weight of 525.62 g/mol. Its IUPAC name is (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol.

Molecular Properties

Compound Name(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
PubChem CID129235060
Molecular FormulaC30H36FNO6
Molecular Weight525.62 g/mol
Exact Mass525.25
IUPAC Name(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H36FNO6/c1-14-12-29-15(2)10-18-22(27(18,3)4)17(23(29)33)11-16-13-35-28(5,6)37-25(16)30(29,34)24(14)36-26-21-19(31)8-7-9-20(21)38-32-26/h7-9,11-12,15,17-18,22-25,33-34H,10,13H2,1-6H3/t15-,17+,18-,22+,23?,24+,25-,29+,30-/m1/s1
InChIKeyLEXWFRASOWMFNA-IGLAYZHZSA-N
XLogP4.77
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
The IUPAC name of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol (CID 129235060) is (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol.
What is the SMILES notation for (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
The canonical SMILES for (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol is CC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[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,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
The InChIKey is LEXWFRASOWMFNA-IGLAYZHZSA-N. The full InChI is InChI=1S/C30H36FNO6/c1-14-12-29-15(2)10-18-22(27(18,3)4)17(23(29)33)11-16-13-35-28(5,6)37-25(16)30(29,34)24(14)36-26-21-19(31)8-7-9-20(21)38-32-26/h7-9,11-12,15,17-18,22-25,33-34H,10,13H2,1-6H3/t15-,17+,18-,22+,23?,24+,25-,29+,30-/m1/s1.
What are the key properties of (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol?
(1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol has a molecular weight of 525.62 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-diene-5,19-diol is sourced from PubChem (CID 129235060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).