(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene

C32H40S — CID 89391737

IUPAC(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene
SMILESC=C/C=C\C1=C(C)/C(=C/C(=C)[C@H]2C=CCCC2)[C@H](C)C(CC2SC3=C(C=CCC3)[C@@H]2C)=C1C
InChIInChI=1S/C32H40S/c1-7-8-16-27-22(3)29(19-21(2)26-14-10-9-11-15-26)24(5)30(23(27)4)20-32-25(6)28-17-12-13-18-31(28)33-32/h7-8,10,12,14,16-17,19,24-26,32H,1-2,9,11,13,15,18,20H2,3-6H3/b16-8-,29-19-/t24-,25-,26-,32?/m0/s1
InChIKeySNCHIARCPORAQI-KWHRSVFTSA-N
MW456.74 g/mol
LogP9.60
Rot. Bonds6

About (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene

(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene (PubChem CID 89391737) has the molecular formula C32H40S and a molecular weight of 456.74 g/mol. Its IUPAC name is (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene
PubChem CID89391737
Molecular FormulaC32H40S
Molecular Weight456.74 g/mol
Exact Mass456.29
IUPAC Name(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene
SMILESC=C/C=C\C1=C(C)/C(=C/C(=C)[C@H]2C=CCCC2)[C@H](C)C(CC2SC3=C(C=CCC3)[C@@H]2C)=C1C
InChIInChI=1S/C32H40S/c1-7-8-16-27-22(3)29(19-21(2)26-14-10-9-11-15-26)24(5)30(23(27)4)20-32-25(6)28-17-12-13-18-31(28)33-32/h7-8,10,12,14,16-17,19,24-26,32H,1-2,9,11,13,15,18,20H2,3-6H3/b16-8-,29-19-/t24-,25-,26-,32?/m0/s1
InChIKeySNCHIARCPORAQI-KWHRSVFTSA-N
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene (CID 89391737) is (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene is C=C/C=C\C1=C(C)/C(=C/C(=C)[C@H]2C=CCCC2)[C@H](C)C(CC2SC3=C(C=CCC3)[C@@H]2C)=C1C.
What is the InChIKey of (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene?
The InChIKey is SNCHIARCPORAQI-KWHRSVFTSA-N. The full InChI is InChI=1S/C32H40S/c1-7-8-16-27-22(3)29(19-21(2)26-14-10-9-11-15-26)24(5)30(23(27)4)20-32-25(6)28-17-12-13-18-31(28)33-32/h7-8,10,12,14,16-17,19,24-26,32H,1-2,9,11,13,15,18,20H2,3-6H3/b16-8-,29-19-/t24-,25-,26-,32?/m0/s1.
What are the key properties of (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene?
(3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene has a molecular weight of 456.74 g/mol, XLogP of 9.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[(5E,6R)-3-[(1Z)-buta-1,3-dienyl]-5-[2-[(1R)-cyclohex-2-en-1-yl]prop-2-enylidene]-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methyl-2,3,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 89391737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).