(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol

C15H21ClO2 — CID 10612007

IUPAC(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol
SMILESCc1cc2c(c(CO)c1CCCl)CC(C)(C)[C@@H]2O
InChIInChI=1S/C15H21ClO2/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-16/h6,14,17-18H,4-5,7-8H2,1-3H3/t14-/m1/s1
InChIKeyPTBKVVLMZYDRHF-CQSZACIVSA-N
MW268.78 g/mol
LogP2.88
Rot. Bonds3

About (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol

(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol (PubChem CID 10612007) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol
PubChem CID10612007
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol
SMILESCc1cc2c(c(CO)c1CCCl)CC(C)(C)[C@@H]2O
InChIInChI=1S/C15H21ClO2/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-16/h6,14,17-18H,4-5,7-8H2,1-3H3/t14-/m1/s1
InChIKeyPTBKVVLMZYDRHF-CQSZACIVSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol (CID 10612007) is (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol is Cc1cc2c(c(CO)c1CCCl)CC(C)(C)[C@@H]2O.
What is the InChIKey of (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol?
The InChIKey is PTBKVVLMZYDRHF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-16/h6,14,17-18H,4-5,7-8H2,1-3H3/t14-/m1/s1.
What are the key properties of (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol?
(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol has a molecular weight of 268.78 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 10612007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).