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

C14H18Cl2 — CID 57247407

IUPAC(4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
SMILESClC1=CC(Cl)CC2=C1[C@H]1CCCC[C@H]1CC2
InChIInChI=1S/C14H18Cl2/c15-11-7-10-6-5-9-3-1-2-4-12(9)14(10)13(16)8-11/h8-9,11-12H,1-7H2/t9-,11?,12-/m0/s1
InChIKeySYDNHIGMYBKLPC-VAGKLZBCSA-N
MW257.20 g/mol
LogP5.02
Rot. Bonds

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

(4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene (PubChem CID 57247407) has the molecular formula C14H18Cl2 and a molecular weight of 257.20 g/mol. Its IUPAC name is (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
PubChem CID57247407
Molecular FormulaC14H18Cl2
Molecular Weight257.20 g/mol
Exact Mass256.08
IUPAC Name(4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
SMILESClC1=CC(Cl)CC2=C1[C@H]1CCCC[C@H]1CC2
InChIInChI=1S/C14H18Cl2/c15-11-7-10-6-5-9-3-1-2-4-12(9)14(10)13(16)8-11/h8-9,11-12H,1-7H2/t9-,11?,12-/m0/s1
InChIKeySYDNHIGMYBKLPC-VAGKLZBCSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.20
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4aS,10aS)-5-chloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
CID 57120268
(4aS,10aS)-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
CID 57022585
6-ethyl-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene
CID 142400058
(6S)-6-iodo-8-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 89282690
1,2,3,4,4a,5,6,7a,8,9,10,11,11a,12b-tetradecahydrobenzo[a]phenazine
CID 58823898
1,2,3a,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3-imine
CID 143341086
3-chloro-1-cyclohexylcyclohexene
CID 65177444
3-cyclohexylcyclopentan-1-one
CID 11105726
cyclopentylcyclopentane;phosphane
CID 174792657
cyclohexylcycloheptane
CID 524589
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
CID 175877016
CID 175877016

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The IUPAC name of (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene (CID 57247407) is (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene is ClC1=CC(Cl)CC2=C1[C@H]1CCCC[C@H]1CC2.
What is the InChIKey of (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
The InChIKey is SYDNHIGMYBKLPC-VAGKLZBCSA-N. The full InChI is InChI=1S/C14H18Cl2/c15-11-7-10-6-5-9-3-1-2-4-12(9)14(10)13(16)8-11/h8-9,11-12H,1-7H2/t9-,11?,12-/m0/s1.
What are the key properties of (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene?
(4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene has a molecular weight of 257.20 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-5,7-dichloro-1,2,3,4,4a,7,8,9,10,10a-decahydrophenanthrene is sourced from PubChem (CID 57247407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).