methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate

C33H52O6S — CID 10769507

IUPACmethyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H]1[C@@]1(C)C[C@@H](CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C33H52O6S/c1-23(2)11-10-12-24(3)28-16-17-29-27(15-18-31(34)37-6)30(19-20-32(28,29)4)33(5)21-25(38-39-33)22-40(35,36)26-13-8-7-9-14-26/h7-9,13-14,23-25,27-30H,10-12,15-22H2,1-6H3/t24-,25+,27+,28-,29+,30+,32-,33-/m1/s1
InChIKeyUZWPZSALNJLXGP-JTMMYIRCSA-N
MW576.84 g/mol
LogP7.41
Rot. Bonds12

About methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate

methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate (PubChem CID 10769507) has the molecular formula C33H52O6S and a molecular weight of 576.84 g/mol. Its IUPAC name is methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
PubChem CID10769507
Molecular FormulaC33H52O6S
Molecular Weight576.84 g/mol
Exact Mass576.35
IUPAC Namemethyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H]1[C@@]1(C)C[C@@H](CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C33H52O6S/c1-23(2)11-10-12-24(3)28-16-17-29-27(15-18-31(34)37-6)30(19-20-32(28,29)4)33(5)21-25(38-39-33)22-40(35,36)26-13-8-7-9-14-26/h7-9,13-14,23-25,27-30H,10-12,15-22H2,1-6H3/t24-,25+,27+,28-,29+,30+,32-,33-/m1/s1
InChIKeyUZWPZSALNJLXGP-JTMMYIRCSA-N
XLogP7.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate with MolForge

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Related Compounds

methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 134928184
methyl 2-[(3aR,6S,7S)-6-[[(3S,5R)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 134928185
2-O,2-O'-diethyl 4-O-methyl (3aS,4S,5R,7aR)-5-(benzenesulfonyl)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4-tricarboxylate
CID 134947947
methyl (4R)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
CID 134982790
methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
CID 134982791
methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 10875924
Wlzrbefzcipamq-hdybbpplsa-
CID 21669577
Wlzrbefzcipamq-vzrnggfcsa-
CID 21669578
ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
CID 100974764
ethyl 2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]acetate
CID 101088600
methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5R)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 102315952
[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 13006271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
The IUPAC name of methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate (CID 10769507) is methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate is COC(=O)CC[C@H]1[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H]1[C@@]1(C)C[C@@H](CS(=O)(=O)c2ccccc2)OO1.
What is the InChIKey of methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
The InChIKey is UZWPZSALNJLXGP-JTMMYIRCSA-N. The full InChI is InChI=1S/C33H52O6S/c1-23(2)11-10-12-24(3)28-16-17-29-27(15-18-31(34)37-6)30(19-20-32(28,29)4)33(5)21-25(38-39-33)22-40(35,36)26-13-8-7-9-14-26/h7-9,13-14,23-25,27-30H,10-12,15-22H2,1-6H3/t24-,25+,27+,28-,29+,30+,32-,33-/m1/s1.
What are the key properties of methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate has a molecular weight of 576.84 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,3aS,4S,5S,7aR)-5-[(3R,5S)-5-(benzenesulfonylmethyl)-3-methyldioxolan-3-yl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate is sourced from PubChem (CID 10769507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).