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

C31H50O3 — CID 14335636

IUPAC(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,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(C)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O
InChIInChI=1S/C31H50O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,13,16,21,25,27-28,32,34H,2,9-10,12,14-15,17-20H2,1,3-8H3/b16-13+,22-11+,26-24+/t25-,27+,28+,30-,31-/m0/s1
InChIKeyMRSCOQQAXLCERG-XNTPKMHRSA-N
MW470.74 g/mol
LogP7.35
Rot. Bonds9

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

(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal (PubChem CID 14335636) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal.

Molecular Properties

Compound Name(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal
PubChem CID14335636
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,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(C)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O
InChIInChI=1S/C31H50O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,13,16,21,25,27-28,32,34H,2,9-10,12,14-15,17-20H2,1,3-8H3/b16-13+,22-11+,26-24+/t25-,27+,28+,30-,31-/m0/s1
InChIKeyMRSCOQQAXLCERG-XNTPKMHRSA-N
XLogP7.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,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 (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
The IUPAC name of (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal (CID 14335636) is (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal.
What is the SMILES notation for (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
The canonical SMILES for (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,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(C)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O.
What is the InChIKey of (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
The InChIKey is MRSCOQQAXLCERG-XNTPKMHRSA-N. The full InChI is InChI=1S/C31H50O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,13,16,21,25,27-28,32,34H,2,9-10,12,14-15,17-20H2,1,3-8H3/b16-13+,22-11+,26-24+/t25-,27+,28+,30-,31-/m0/s1.
What are the key properties of (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal?
(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal has a molecular weight of 470.74 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,5E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]hexa-3,5-dienyl]cyclohexylidene]propanal is sourced from PubChem (CID 14335636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).