(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol

C27H30F3NO4 — CID 162590696

IUPAC(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol
SMILESCOC1(C)c2cc(C(F)(F)F)ccc2[C@H]2OC3(CCOCC3)c3c4c(nc1c32)CC(C)(C)CC4O
InChIInChI=1S/C27H30F3NO4/c1-24(2)12-17-19(18(32)13-24)21-20-22(35-26(21)7-9-34-10-8-26)15-6-5-14(27(28,29)30)11-16(15)25(3,33-4)23(20)31-17/h5-6,11,18,22,32H,7-10,12-13H2,1-4H3/t18?,22-,25?/m1/s1
InChIKeyCLZZJLMNXWYULE-WOVMLBJDSA-N
MW489.53 g/mol
LogP5.45
Rot. Bonds1

About (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol

(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol (PubChem CID 162590696) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol.

Molecular Properties

Compound Name(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol
PubChem CID162590696
Molecular FormulaC27H30F3NO4
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol
SMILESCOC1(C)c2cc(C(F)(F)F)ccc2[C@H]2OC3(CCOCC3)c3c4c(nc1c32)CC(C)(C)CC4O
InChIInChI=1S/C27H30F3NO4/c1-24(2)12-17-19(18(32)13-24)21-20-22(35-26(21)7-9-34-10-8-26)15-6-5-14(27(28,29)30)11-16(15)25(3,33-4)23(20)31-17/h5-6,11,18,22,32H,7-10,12-13H2,1-4H3/t18?,22-,25?/m1/s1
InChIKeyCLZZJLMNXWYULE-WOVMLBJDSA-N
XLogP5.45
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol with MolForge

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Related Compounds

7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 162589458
(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
CID 163466825
(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53466663
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxane]-9-ol
CID 71513647
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 71275261
(3R,9S)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53469392
tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium
CID 163836651
[(3S,6S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 163796841
[(3S,6R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6-yl] acetate
CID 162560796
tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77227929
(3S,6S)-6-acetyloxy-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-olate
CID 163796840
2'-iodo-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 162589488

Frequently Asked Questions

What is the IUPAC name of (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol?
The IUPAC name of (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol (CID 162590696) is (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol.
What is the SMILES notation for (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol?
The canonical SMILES for (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol is COC1(C)c2cc(C(F)(F)F)ccc2[C@H]2OC3(CCOCC3)c3c4c(nc1c32)CC(C)(C)CC4O.
What is the InChIKey of (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol?
The InChIKey is CLZZJLMNXWYULE-WOVMLBJDSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-24(2)12-17-19(18(32)13-24)21-20-22(35-26(21)7-9-34-10-8-26)15-6-5-14(27(28,29)30)11-16(15)25(3,33-4)23(20)31-17/h5-6,11,18,22,32H,7-10,12-13H2,1-4H3/t18?,22-,25?/m1/s1.
What are the key properties of (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol?
(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol has a molecular weight of 489.53 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol is sourced from PubChem (CID 162590696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).