2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal

C31H50O4 — CID 91306463

IUPAC2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal
SMILESCC(C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C)=CCC[C@@]1(CO)C(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/h10,12-13,15,20,24-25,27,32,34-35H,8-9,11,14,16-19,21H2,1-7H3/t24?,25-,27+,30-,31+/m0/s1
InChIKeyMQZSSCYZTPIFAD-ACWKHDSVSA-N
MW486.74 g/mol
LogP6.33
Rot. Bonds11

About 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal

2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal (PubChem CID 91306463) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal
PubChem CID91306463
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal
SMILESCC(C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C)=CCC[C@@]1(CO)C(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/h10,12-13,15,20,24-25,27,32,34-35H,8-9,11,14,16-19,21H2,1-7H3/t24?,25-,27+,30-,31+/m0/s1
InChIKeyMQZSSCYZTPIFAD-ACWKHDSVSA-N
XLogP6.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
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': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal?
The IUPAC name of 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal (CID 91306463) is 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal.
What is the SMILES notation for 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal?
The canonical SMILES for 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal is CC(C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C)=CCC[C@@]1(CO)C(CCCO)=C(C(C)C=O)CC[C@]1(C)O.
What is the InChIKey of 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal?
The InChIKey is MQZSSCYZTPIFAD-ACWKHDSVSA-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/h10,12-13,15,20,24-25,27,32,34-35H,8-9,11,14,16-19,21H2,1-7H3/t24?,25-,27+,30-,31+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal?
2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal has a molecular weight of 486.74 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexen-1-yl]propanal is sourced from PubChem (CID 91306463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).