1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone

C21H26O3S — CID 10522410

IUPAC1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone
SMILESCOC1=CC[C@@]2(C)C(C)(O)[C@@H](Sc3ccccc3)[C@]1(C(C)=O)C21CC1
InChIInChI=1S/C21H26O3S/c1-14(22)21-16(24-4)10-11-18(2,20(21)12-13-20)19(3,23)17(21)25-15-8-6-5-7-9-15/h5-10,17,23H,11-13H2,1-4H3/t17-,18+,19?,21-/m1/s1
InChIKeyNDDPXJUAKONTLS-KXZRCVDZSA-N
MW358.50 g/mol
LogP4.21
Rot. Bonds4

About 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone

1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone (PubChem CID 10522410) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone
PubChem CID10522410
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone
SMILESCOC1=CC[C@@]2(C)C(C)(O)[C@@H](Sc3ccccc3)[C@]1(C(C)=O)C21CC1
InChIInChI=1S/C21H26O3S/c1-14(22)21-16(24-4)10-11-18(2,20(21)12-13-20)19(3,23)17(21)25-15-8-6-5-7-9-15/h5-10,17,23H,11-13H2,1-4H3/t17-,18+,19?,21-/m1/s1
InChIKeyNDDPXJUAKONTLS-KXZRCVDZSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone with MolForge

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Related Compounds

2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
CID 14692295
1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
CID 11458641
methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 14630144
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol
CID 164781534
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid
CID 11640082
3-hydroxy-3-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 80502483
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
CID 106797333
1-[(1R,3aR,7aS)-7a-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-3-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 11813560

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone?
The IUPAC name of 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone (CID 10522410) is 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone?
The canonical SMILES for 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone is COC1=CC[C@@]2(C)C(C)(O)[C@@H](Sc3ccccc3)[C@]1(C(C)=O)C21CC1.
What is the InChIKey of 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone?
The InChIKey is NDDPXJUAKONTLS-KXZRCVDZSA-N. The full InChI is InChI=1S/C21H26O3S/c1-14(22)21-16(24-4)10-11-18(2,20(21)12-13-20)19(3,23)17(21)25-15-8-6-5-7-9-15/h5-10,17,23H,11-13H2,1-4H3/t17-,18+,19?,21-/m1/s1.
What are the key properties of 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone?
1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 358.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 10522410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).