[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate

C29H38O6S — CID 14600025

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)S(=O)c2ccccc2)C1
InChIInChI=1S/C29H38O6S/c1-18-14-20-11-10-19(2)24(13-12-22-16-21(30)17-26(31)34-22)27(20)25(15-18)35-28(32)29(3,4)36(33)23-8-6-5-7-9-23/h5-11,14,18-19,21-22,24-25,27,30H,12-13,15-17H2,1-4H3/t18-,19-,21+,22+,24-,25-,27-,36?/m0/s1
InChIKeyDPSJQNQRXKLKGS-OGEXUWMYSA-N
MW514.68 g/mol
LogP4.74
Rot. Bonds7

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate (PubChem CID 14600025) has the molecular formula C29H38O6S and a molecular weight of 514.68 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate
PubChem CID14600025
Molecular FormulaC29H38O6S
Molecular Weight514.68 g/mol
Exact Mass514.24
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)S(=O)c2ccccc2)C1
InChIInChI=1S/C29H38O6S/c1-18-14-20-11-10-19(2)24(13-12-22-16-21(30)17-26(31)34-22)27(20)25(15-18)35-28(32)29(3,4)36(33)23-8-6-5-7-9-23/h5-11,14,18-19,21-22,24-25,27,30H,12-13,15-17H2,1-4H3/t18-,19-,21+,22+,24-,25-,27-,36?/m0/s1
InChIKeyDPSJQNQRXKLKGS-OGEXUWMYSA-N
XLogP4.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate (CID 14600025) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)S(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate?
The InChIKey is DPSJQNQRXKLKGS-OGEXUWMYSA-N. The full InChI is InChI=1S/C29H38O6S/c1-18-14-20-11-10-19(2)24(13-12-22-16-21(30)17-26(31)34-22)27(20)25(15-18)35-28(32)29(3,4)36(33)23-8-6-5-7-9-23/h5-11,14,18-19,21-22,24-25,27,30H,12-13,15-17H2,1-4H3/t18-,19-,21+,22+,24-,25-,27-,36?/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate has a molecular weight of 514.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(benzenesulfinyl)-2-methylpropanoate is sourced from PubChem (CID 14600025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).