[3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate

C37H52O7S — CID 70369712

IUPAC[3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1(OC(C)=O)CCCC(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)=C1C
InChIInChI=1S/C37H52O7S/c1-24(2)34(40)23-35(45(41,42)31-15-9-8-10-16-31)25(3)32-19-20-33-30(14-11-21-36(32,33)7)18-17-29-13-12-22-37(26(29)4,43-27(5)38)44-28(6)39/h8-10,14-18,24-25,32-35,40H,11-13,19-23H2,1-7H3/b18-17-/t25-,32+,33-,34?,35?,36+/m0/s1
InChIKeyWYOXFIHSFBZUHV-KQWXQWMUSA-N
MW640.88 g/mol
LogP7.50
Rot. Bonds11

About [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate

[3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate (PubChem CID 70369712) has the molecular formula C37H52O7S and a molecular weight of 640.88 g/mol. Its IUPAC name is [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate
PubChem CID70369712
Molecular FormulaC37H52O7S
Molecular Weight640.88 g/mol
Exact Mass640.34
IUPAC Name[3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1(OC(C)=O)CCCC(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)=C1C
InChIInChI=1S/C37H52O7S/c1-24(2)34(40)23-35(45(41,42)31-15-9-8-10-16-31)25(3)32-19-20-33-30(14-11-21-36(32,33)7)18-17-29-13-12-22-37(26(29)4,43-27(5)38)44-28(6)39/h8-10,14-18,24-25,32-35,40H,11-13,19-23H2,1-7H3/b18-17-/t25-,32+,33-,34?,35?,36+/m0/s1
InChIKeyWYOXFIHSFBZUHV-KQWXQWMUSA-N
XLogP7.50
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate (CID 70369712) is [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate is CC(=O)OC1(OC(C)=O)CCCC(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c4ccccc4)CC[C@@H]23)=C1C.
What is the InChIKey of [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is WYOXFIHSFBZUHV-KQWXQWMUSA-N. The full InChI is InChI=1S/C37H52O7S/c1-24(2)34(40)23-35(45(41,42)31-15-9-8-10-16-31)25(3)32-19-20-33-30(14-11-21-36(32,33)7)18-17-29-13-12-22-37(26(29)4,43-27(5)38)44-28(6)39/h8-10,14-18,24-25,32-35,40H,11-13,19-23H2,1-7H3/b18-17-/t25-,32+,33-,34?,35?,36+/m0/s1.
What are the key properties of [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate?
[3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 640.88 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-1-acetyloxy-2-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 70369712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).