methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate

C33H38O6S — CID 134916320

IUPACmethyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H]1CC=CCC12OC(=O)C(C(=O)[C@@]1(C)CCC=C[C@H]1/C(C)=C/CSc1ccccc1)=C2OC
InChIInChI=1S/C33H38O6S/c1-22(17-20-40-25-14-7-6-8-15-25)26-16-10-11-18-32(26,3)28(34)27-29(37-4)33(39-31(27)36)19-12-9-13-24(33)21-23(2)30(35)38-5/h6-10,12,14-17,21,24,26H,11,13,18-20H2,1-5H3/b22-17+,23-21+/t24-,26-,32-,33?/m0/s1
InChIKeyVQJRXCXYTLICGJ-SUCRIPBOSA-N
MW562.73 g/mol
LogP6.55
Rot. Bonds9

About methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate

methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate (PubChem CID 134916320) has the molecular formula C33H38O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate
PubChem CID134916320
Molecular FormulaC33H38O6S
Molecular Weight562.73 g/mol
Exact Mass562.24
IUPAC Namemethyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H]1CC=CCC12OC(=O)C(C(=O)[C@@]1(C)CCC=C[C@H]1/C(C)=C/CSc1ccccc1)=C2OC
InChIInChI=1S/C33H38O6S/c1-22(17-20-40-25-14-7-6-8-15-25)26-16-10-11-18-32(26,3)28(34)27-29(37-4)33(39-31(27)36)19-12-9-13-24(33)21-23(2)30(35)38-5/h6-10,12,14-17,21,24,26H,11,13,18-20H2,1-5H3/b22-17+,23-21+/t24-,26-,32-,33?/m0/s1
InChIKeyVQJRXCXYTLICGJ-SUCRIPBOSA-N
XLogP6.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2E)-2-[[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]methylidene]butanal
CID 134872744
(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
CID 134973794
methyl (1R,5R)-3-acetyloxy-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10500614
methyl (1R,5S)-3-acetyloxy-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10570643
methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10594822
methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10762990
methyl (1R,5S,7R)-3-acetyloxy-7-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10832490
methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11793003

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate (CID 134916320) is methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C/[C@@H]1CC=CCC12OC(=O)C(C(=O)[C@@]1(C)CCC=C[C@H]1/C(C)=C/CSc1ccccc1)=C2OC.
What is the InChIKey of methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate?
The InChIKey is VQJRXCXYTLICGJ-SUCRIPBOSA-N. The full InChI is InChI=1S/C33H38O6S/c1-22(17-20-40-25-14-7-6-8-15-25)26-16-10-11-18-32(26,3)28(34)27-29(37-4)33(39-31(27)36)19-12-9-13-24(33)21-23(2)30(35)38-5/h6-10,12,14-17,21,24,26H,11,13,18-20H2,1-5H3/b22-17+,23-21+/t24-,26-,32-,33?/m0/s1.
What are the key properties of methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate?
methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate has a molecular weight of 562.73 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 134916320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).