(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol

C24H41NO2 — CID 58103736

IUPAC(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CC[C@@]2(CCN3CCCC3)CC([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C
InChIInChI=1S/C24H41NO2/c1-18-6-11-24(12-15-25-13-4-5-14-25)17-19(7-10-23(18,24)3)22(2)9-8-20(26)16-21(22)27/h19-21,26-27H,1,4-17H2,2-3H3/t19?,20-,21-,22+,23+,24+/m0/s1
InChIKeyZOGGTVBYFFVBGW-OBHZHUKRSA-N
MW375.60 g/mol
LogP4.53
Rot. Bonds4

About (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol

(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 58103736) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID58103736
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CC[C@@]2(CCN3CCCC3)CC([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C
InChIInChI=1S/C24H41NO2/c1-18-6-11-24(12-15-25-13-4-5-14-25)17-19(7-10-23(18,24)3)22(2)9-8-20(26)16-21(22)27/h19-21,26-27H,1,4-17H2,2-3H3/t19?,20-,21-,22+,23+,24+/m0/s1
InChIKeyZOGGTVBYFFVBGW-OBHZHUKRSA-N
XLogP4.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol (CID 58103736) is (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CC[C@@]2(CCN3CCCC3)CC([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is ZOGGTVBYFFVBGW-OBHZHUKRSA-N. The full InChI is InChI=1S/C24H41NO2/c1-18-6-11-24(12-15-25-13-4-5-14-25)17-19(7-10-23(18,24)3)22(2)9-8-20(26)16-21(22)27/h19-21,26-27H,1,4-17H2,2-3H3/t19?,20-,21-,22+,23+,24+/m0/s1.
What are the key properties of (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol?
(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 375.60 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 58103736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).