(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene

C14H19Cl — CID 57120268

IUPAC(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
SMILESClC1=CCCC2=C1[C@H]1CCCC[C@H]1CC2
InChIInChI=1S/C14H19Cl/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h7,10,12H,1-6,8-9H2/t10-,12-/m0/s1
InChIKeyQDOVHZGTEKXJPQ-JQWIXIFHSA-N
MW222.76 g/mol
LogP4.80
Rot. Bonds

About (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene

(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene (PubChem CID 57120268) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
PubChem CID57120268
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
SMILESClC1=CCCC2=C1[C@H]1CCCC[C@H]1CC2
InChIInChI=1S/C14H19Cl/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h7,10,12H,1-6,8-9H2/t10-,12-/m0/s1
InChIKeyQDOVHZGTEKXJPQ-JQWIXIFHSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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(4aS,10aS)-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
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N-(2-cyclohexylcyclohexylidene)hydroxylamine
CID 73167271
(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene
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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The IUPAC name of (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene (CID 57120268) is (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene is ClC1=CCCC2=C1[C@H]1CCCC[C@H]1CC2.
What is the InChIKey of (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The InChIKey is QDOVHZGTEKXJPQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H19Cl/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h7,10,12H,1-6,8-9H2/t10-,12-/m0/s1.
What are the key properties of (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene has a molecular weight of 222.76 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene is sourced from PubChem (CID 57120268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).