(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

C33H38O5S — CID 134872744

IUPAC(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
SMILESCC/C(C=O)=C\[C@@H]1CC=CCC12OC(=O)C(C(=O)[C@@]1(C)CCC=C[C@H]1/C(C)=C/CSc1ccccc1)=C2OC
InChIInChI=1S/C33H38O5S/c1-5-24(22-34)21-25-13-9-12-19-33(25)30(37-4)28(31(36)38-33)29(35)32(3)18-11-10-16-27(32)23(2)17-20-39-26-14-7-6-8-15-26/h6-10,12,14-17,21-22,25,27H,5,11,13,18-20H2,1-4H3/b23-17+,24-21+/t25-,27-,32-,33?/m0/s1
InChIKeyKCVGNVMPNIFZSQ-IEASKBSUSA-N
MW546.73 g/mol
LogP6.96
Rot. Bonds10

About (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

(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 (PubChem CID 134872744) has the molecular formula C33H38O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134872744
Molecular FormulaC33H38O5S
Molecular Weight546.73 g/mol
Exact Mass546.24
IUPAC Name(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
SMILESCC/C(C=O)=C\[C@@H]1CC=CCC12OC(=O)C(C(=O)[C@@]1(C)CCC=C[C@H]1/C(C)=C/CSc1ccccc1)=C2OC
InChIInChI=1S/C33H38O5S/c1-5-24(22-34)21-25-13-9-12-19-33(25)30(37-4)28(31(36)38-33)29(35)32(3)18-11-10-16-27(32)23(2)17-20-39-26-14-7-6-8-15-26/h6-10,12,14-17,21-22,25,27H,5,11,13,18-20H2,1-4H3/b23-17+,24-21+/t25-,27-,32-,33?/m0/s1
InChIKeyKCVGNVMPNIFZSQ-IEASKBSUSA-N
XLogP6.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10762990
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(C=O)=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 (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?
The InChIKey is KCVGNVMPNIFZSQ-IEASKBSUSA-N. The full InChI is InChI=1S/C33H38O5S/c1-5-24(22-34)21-25-13-9-12-19-33(25)30(37-4)28(31(36)38-33)29(35)32(3)18-11-10-16-27(32)23(2)17-20-39-26-14-7-6-8-15-26/h6-10,12,14-17,21-22,25,27H,5,11,13,18-20H2,1-4H3/b23-17+,24-21+/t25-,27-,32-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.73 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134872744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).