(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol

C20H37NO2 — CID 11759120

IUPAC(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol
SMILESC=C(C)[C@H]1CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C[C@]1(O)C(C)C
InChIInChI=1S/C20H37NO2/c1-13(2)17-11-21(12-20(17,23)14(3)4)19(6,7)16-9-8-15(5)10-18(16)22/h14-18,22-23H,1,8-12H2,2-7H3/t15-,16-,17-,18-,20+/m1/s1
InChIKeyWZZWNJBLFDSSNA-VBEQINLCSA-N
MW323.52 g/mol
LogP3.46
Rot. Bonds4

About (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol

(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol (PubChem CID 11759120) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol
PubChem CID11759120
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol
SMILESC=C(C)[C@H]1CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C[C@]1(O)C(C)C
InChIInChI=1S/C20H37NO2/c1-13(2)17-11-21(12-20(17,23)14(3)4)19(6,7)16-9-8-15(5)10-18(16)22/h14-18,22-23H,1,8-12H2,2-7H3/t15-,16-,17-,18-,20+/m1/s1
InChIKeyWZZWNJBLFDSSNA-VBEQINLCSA-N
XLogP3.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol with MolForge

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Related Compounds

(1R,2R,5S)-2-methyl-5-prop-1-en-2-yl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 11264560
(1S,2S,5R)-2-methyl-5-prop-1-en-2-yl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 18714359
2-Methyl-5-prop-1-en-2-yl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 22625217
(1R,2S,5R)-2-[2-[(3R,4S)-3-ethenyl-4-methylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11207827
(1R,2S,5R)-2-[2-[(3S,4S)-3-ethyl-4-prop-1-en-2-ylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11220108
(1R,2S,5R)-5-methyl-2-[2-[(3S,4S)-3-methyl-4-prop-1-en-2-ylpyrrolidin-1-yl]propan-2-yl]cyclohexan-1-ol
CID 11231308
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
CID 11404105
(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
CID 11427289
(1R,2S,5R)-2-[2-[(4R)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11483240

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol (CID 11759120) is (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol is C=C(C)[C@H]1CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C[C@]1(O)C(C)C.
What is the InChIKey of (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol?
The InChIKey is WZZWNJBLFDSSNA-VBEQINLCSA-N. The full InChI is InChI=1S/C20H37NO2/c1-13(2)17-11-21(12-20(17,23)14(3)4)19(6,7)16-9-8-15(5)10-18(16)22/h14-18,22-23H,1,8-12H2,2-7H3/t15-,16-,17-,18-,20+/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol?
(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol has a molecular weight of 323.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol is sourced from PubChem (CID 11759120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).