[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate

C25H38O5S — CID 118691081

IUPAC[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate
SMILESCC(=O)OC1CCC(C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3cccs3)[C@@H]2CO)C(CO)C1
InChIInChI=1S/C25H38O5S/c1-16(28)30-18-6-9-23(2,17(13-18)14-26)20-7-10-24(3)21(19(20)15-27)8-11-25(24,29)22-5-4-12-31-22/h4-5,12,17-21,26-27,29H,6-11,13-15H2,1-3H3/t17?,18?,19-,20+,21+,23?,24+,25-/m1/s1
InChIKeyJFFDYLOVYUBRIP-FEVNFKRVSA-N
MW450.64 g/mol
LogP4.10
Rot. Bonds5

About [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate

[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate (PubChem CID 118691081) has the molecular formula C25H38O5S and a molecular weight of 450.64 g/mol. Its IUPAC name is [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate
PubChem CID118691081
Molecular FormulaC25H38O5S
Molecular Weight450.64 g/mol
Exact Mass450.24
IUPAC Name[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate
SMILESCC(=O)OC1CCC(C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3cccs3)[C@@H]2CO)C(CO)C1
InChIInChI=1S/C25H38O5S/c1-16(28)30-18-6-9-23(2,17(13-18)14-26)20-7-10-24(3)21(19(20)15-27)8-11-25(24,29)22-5-4-12-31-22/h4-5,12,17-21,26-27,29H,6-11,13-15H2,1-3H3/t17?,18?,19-,20+,21+,23?,24+,25-/m1/s1
InChIKeyJFFDYLOVYUBRIP-FEVNFKRVSA-N
XLogP4.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate with MolForge

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Related Compounds

[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
CID 76726098
[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 118691093
(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
CID 118696512
[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726187
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(2,3-dihydroindol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-acetyloxy-2-methylcyclohexyl]methyl acetate
CID 90423686
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
CID 123813394
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
CID 123708988
(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86274680

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate?
The IUPAC name of [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate (CID 118691081) is [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate.
What is the SMILES notation for [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate?
The canonical SMILES for [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate is CC(=O)OC1CCC(C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3cccs3)[C@@H]2CO)C(CO)C1.
What is the InChIKey of [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate?
The InChIKey is JFFDYLOVYUBRIP-FEVNFKRVSA-N. The full InChI is InChI=1S/C25H38O5S/c1-16(28)30-18-6-9-23(2,17(13-18)14-26)20-7-10-24(3)21(19(20)15-27)8-11-25(24,29)22-5-4-12-31-22/h4-5,12,17-21,26-27,29H,6-11,13-15H2,1-3H3/t17?,18?,19-,20+,21+,23?,24+,25-/m1/s1.
What are the key properties of [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate?
[4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate has a molecular weight of 450.64 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,3aS,4R,5S,7aS)-1-hydroxy-4-(hydroxymethyl)-7a-methyl-1-thiophen-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexyl] acetate is sourced from PubChem (CID 118691081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).