(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride

C11H17ClO — CID 14593211

IUPAC(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride
SMILESO=C(Cl)C1CCC[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H17ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2/t8-,9-,10?/m1/s1
InChIKeyDLYMWXWPUPRIQZ-MGRQHWMJSA-N
MW200.71 g/mol
LogP3.36
Rot. Bonds1

About (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride

(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride (PubChem CID 14593211) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride.

Molecular Properties

Compound Name(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride
PubChem CID14593211
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride
SMILESO=C(Cl)C1CCC[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H17ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2/t8-,9-,10?/m1/s1
InChIKeyDLYMWXWPUPRIQZ-MGRQHWMJSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride?
The IUPAC name of (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride (CID 14593211) is (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride.
What is the SMILES notation for (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride?
The canonical SMILES for (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride is O=C(Cl)C1CCC[C@H]2CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride?
The InChIKey is DLYMWXWPUPRIQZ-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H17ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7H2/t8-,9-,10?/m1/s1.
What are the key properties of (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride?
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride has a molecular weight of 200.71 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl chloride is sourced from PubChem (CID 14593211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).