(1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol

C21H31ClO — CID 123343477

IUPAC(1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol
SMILESCCCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H31ClO/c1-2-3-4-5-6-10-18-19(22)14-20(23)21(18)17-12-11-15-8-7-9-16(15)13-17/h11-13,18-21,23H,2-10,14H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyXFJYPYCEQKXQDV-DOIPELPJSA-N
MW334.93 g/mol
LogP5.61
Rot. Bonds7

About (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol

(1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol (PubChem CID 123343477) has the molecular formula C21H31ClO and a molecular weight of 334.93 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol
PubChem CID123343477
Molecular FormulaC21H31ClO
Molecular Weight334.93 g/mol
Exact Mass334.21
IUPAC Name(1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol
SMILESCCCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C21H31ClO/c1-2-3-4-5-6-10-18-19(22)14-20(23)21(18)17-12-11-15-8-7-9-16(15)13-17/h11-13,18-21,23H,2-10,14H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyXFJYPYCEQKXQDV-DOIPELPJSA-N
XLogP5.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol (CID 123343477) is (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol is CCCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl.
What is the InChIKey of (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol?
The InChIKey is XFJYPYCEQKXQDV-DOIPELPJSA-N. The full InChI is InChI=1S/C21H31ClO/c1-2-3-4-5-6-10-18-19(22)14-20(23)21(18)17-12-11-15-8-7-9-16(15)13-17/h11-13,18-21,23H,2-10,14H2,1H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol?
(1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol has a molecular weight of 334.93 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-heptylcyclopentan-1-ol is sourced from PubChem (CID 123343477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).