(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

C21H30OS2 — CID 177144267

IUPAC(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(C4SCCS4)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C21H30OS2/c1-13(2)15-6-8-21(3)9-7-16-17(19(15)21)5-4-14(12-18(16)22)20-23-10-11-24-20/h4-5,13,16,18,20,22H,6-12H2,1-3H3/t16-,18+,21-/m1/s1
InChIKeyWZXXLYNTOCOSFH-PLMTUMEDSA-N
MW362.60 g/mol
LogP5.57
Rot. Bonds2

About (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144267) has the molecular formula C21H30OS2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144267
Molecular FormulaC21H30OS2
Molecular Weight362.60 g/mol
Exact Mass362.17
IUPAC Name(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(C4SCCS4)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1
InChIInChI=1S/C21H30OS2/c1-13(2)15-6-8-21(3)9-7-16-17(19(15)21)5-4-14(12-18(16)22)20-23-10-11-24-20/h4-5,13,16,18,20,22H,6-12H2,1-3H3/t16-,18+,21-/m1/s1
InChIKeyWZXXLYNTOCOSFH-PLMTUMEDSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol with MolForge

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Related Compounds

(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-3-methylbenzenesulfinamide
CID 177144247
(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144219
N-[(6-methoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]aziridine-2-carboxamide
CID 177144297
N,3a-dimethyl-6-oxo-N-phenyl-1-propan-2-yl-2,3,4,5,5a,7-hexahydrocyclohepta[e]indene-8-carboxamide
CID 177144212
(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
CID 177144158
N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
CID 177144117
(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
CID 170982207
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
CID 5317177
(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
CID 170982215
(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
CID 166831628

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144267) is (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(C4SCCS4)C[C@H](O)[C@@H]3CC[C@@]2(C)CC1.
What is the InChIKey of (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is WZXXLYNTOCOSFH-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H30OS2/c1-13(2)15-6-8-21(3)9-7-16-17(19(15)21)5-4-14(12-18(16)22)20-23-10-11-24-20/h4-5,13,16,18,20,22H,6-12H2,1-3H3/t16-,18+,21-/m1/s1.
What are the key properties of (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 362.60 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).