(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal

C31H50O4 — CID 10074161

IUPAC(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal
SMILESC=C1CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C\CC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIInChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12,15,20,25,27-28,32,34-35H,2,8-9,11,13-14,16-19,21H2,1,3-7H3/b15-12+,22-10-,26-24-/t25-,27+,28+,30-,31+/m0/s1
InChIKeyMBNLFFHRULJOPH-ULBXKDFISA-N
MW486.74 g/mol
LogP6.33
Rot. Bonds10

About (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal

(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal (PubChem CID 10074161) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal
PubChem CID10074161
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal
SMILESC=C1CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C\CC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIInChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12,15,20,25,27-28,32,34-35H,2,8-9,11,13-14,16-19,21H2,1,3-7H3/b15-12+,22-10-,26-24-/t25-,27+,28+,30-,31+/m0/s1
InChIKeyMBNLFFHRULJOPH-ULBXKDFISA-N
XLogP6.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
The IUPAC name of (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal (CID 10074161) is (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal.
What is the SMILES notation for (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
The canonical SMILES for (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal is C=C1CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C\CC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O.
What is the InChIKey of (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
The InChIKey is MBNLFFHRULJOPH-ULBXKDFISA-N. The full InChI is InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12,15,20,25,27-28,32,34-35H,2,8-9,11,13-14,16-19,21H2,1,3-7H3/b15-12+,22-10-,26-24-/t25-,27+,28+,30-,31+/m0/s1.
What are the key properties of (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal has a molecular weight of 486.74 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal is sourced from PubChem (CID 10074161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).