(1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane

C40H62 — CID 162678621

IUPAC(1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane
SMILESCC1=C(/C=C/[C@H](C)C/C=C/C2C[C@@H]2CC/C=C(/C)CCC2[C@@H]3C(CC4=C(C)CCCC4(C)C)[C@H]23)C(C)(C)CCC1
InChIInChI=1S/C40H62/c1-27(19-21-33-37-34(38(33)37)26-36-30(4)16-12-24-40(36,7)8)13-9-17-31-25-32(31)18-10-14-28(2)20-22-35-29(3)15-11-23-39(35,5)6/h10,13,18,20,22,28,31-34,37-38H,9,11-12,14-17,19,21,23-26H2,1-8H3/b18-10+,22-20+,27-13-/t28-,31+,32?,33?,34?,37-,38+/m1/s1
InChIKeyQZFPNAOLZPMGOG-HFRMTJKGSA-N
MW542.94 g/mol
LogP12.20
Rot. Bonds13

About (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane

(1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane (PubChem CID 162678621) has the molecular formula C40H62 and a molecular weight of 542.94 g/mol. Its IUPAC name is (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane.

Molecular Properties

Compound Name(1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane
PubChem CID162678621
Molecular FormulaC40H62
Molecular Weight542.94 g/mol
Exact Mass542.49
IUPAC Name(1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane
SMILESCC1=C(/C=C/[C@H](C)C/C=C/C2C[C@@H]2CC/C=C(/C)CCC2[C@@H]3C(CC4=C(C)CCCC4(C)C)[C@H]23)C(C)(C)CCC1
InChIInChI=1S/C40H62/c1-27(19-21-33-37-34(38(33)37)26-36-30(4)16-12-24-40(36,7)8)13-9-17-31-25-32(31)18-10-14-28(2)20-22-35-29(3)15-11-23-39(35,5)6/h10,13,18,20,22,28,31-34,37-38H,9,11-12,14-17,19,21,23-26H2,1-8H3/b18-10+,22-20+,27-13-/t28-,31+,32?,33?,34?,37-,38+/m1/s1
InChIKeyQZFPNAOLZPMGOG-HFRMTJKGSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane?
The IUPAC name of (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane (CID 162678621) is (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane.
What is the SMILES notation for (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane?
The canonical SMILES for (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane is CC1=C(/C=C/[C@H](C)C/C=C/C2C[C@@H]2CC/C=C(/C)CCC2[C@@H]3C(CC4=C(C)CCCC4(C)C)[C@H]23)C(C)(C)CCC1.
What is the InChIKey of (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane?
The InChIKey is QZFPNAOLZPMGOG-HFRMTJKGSA-N. The full InChI is InChI=1S/C40H62/c1-27(19-21-33-37-34(38(33)37)26-36-30(4)16-12-24-40(36,7)8)13-9-17-31-25-32(31)18-10-14-28(2)20-22-35-29(3)15-11-23-39(35,5)6/h10,13,18,20,22,28,31-34,37-38H,9,11-12,14-17,19,21,23-26H2,1-8H3/b18-10+,22-20+,27-13-/t28-,31+,32?,33?,34?,37-,38+/m1/s1.
What are the key properties of (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane?
(1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane has a molecular weight of 542.94 g/mol, XLogP of 12.20, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-2-[(Z)-3-methyl-6-[(1S)-2-[(1E,4R,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,5-dienyl]cyclopropyl]hex-3-enyl]-4-[(2,6,6-trimethylcyclohexen-1-yl)methyl]bicyclo[1.1.0]butane is sourced from PubChem (CID 162678621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).