4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan

C14H25ClO — CID 535082

IUPAC4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan
SMILESClC1CCCCCCCCCC2COCC12
InChIInChI=1S/C14H25ClO/c15-14-9-7-5-3-1-2-4-6-8-12-10-16-11-13(12)14/h12-14H,1-11H2
InChIKeyYSHATVXPPJXURB-UHFFFAOYSA-N
MW244.81 g/mol
LogP4.38
Rot. Bonds

About 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan

4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan (PubChem CID 535082) has the molecular formula C14H25ClO and a molecular weight of 244.81 g/mol. Its IUPAC name is 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan.

Molecular Properties

Compound Name4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan
PubChem CID535082
Molecular FormulaC14H25ClO
Molecular Weight244.81 g/mol
Exact Mass244.16
IUPAC Name4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan
SMILESClC1CCCCCCCCCC2COCC12
InChIInChI=1S/C14H25ClO/c15-14-9-7-5-3-1-2-4-6-8-12-10-16-11-13(12)14/h12-14H,1-11H2
InChIKeyYSHATVXPPJXURB-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan?
The IUPAC name of 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan (CID 535082) is 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan.
What is the SMILES notation for 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan?
The canonical SMILES for 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan is ClC1CCCCCCCCCC2COCC12.
What is the InChIKey of 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan?
The InChIKey is YSHATVXPPJXURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO/c15-14-9-7-5-3-1-2-4-6-8-12-10-16-11-13(12)14/h12-14H,1-11H2.
What are the key properties of 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan?
4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan has a molecular weight of 244.81 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan is sourced from PubChem (CID 535082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).