1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride

C15H23ClO — CID 142043331

IUPAC1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride
SMILESO=C(Cl)C1CCC2C(CCC3CCCCC32)C1
InChIInChI=1S/C15H23ClO/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h10-14H,1-9H2
InChIKeyHENPYRWPGXZDPI-UHFFFAOYSA-N
MW254.80 g/mol
LogP4.38
Rot. Bonds1

About 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride

1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride (PubChem CID 142043331) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride.

Molecular Properties

Compound Name1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride
PubChem CID142043331
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride
SMILESO=C(Cl)C1CCC2C(CCC3CCCCC32)C1
InChIInChI=1S/C15H23ClO/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h10-14H,1-9H2
InChIKeyHENPYRWPGXZDPI-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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tricyclo[4.4.0.02,8]decane
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1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
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2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
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(2R,4aS,4bS,8aR,10aR)-2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride?
The IUPAC name of 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride (CID 142043331) is 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride.
What is the SMILES notation for 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride?
The canonical SMILES for 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride is O=C(Cl)C1CCC2C(CCC3CCCCC32)C1.
What is the InChIKey of 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride?
The InChIKey is HENPYRWPGXZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h10-14H,1-9H2.
What are the key properties of 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride?
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride has a molecular weight of 254.80 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride is sourced from PubChem (CID 142043331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).