3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione

C16H21ClO2 — CID 129363438

IUPAC3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione
SMILESO=C1C(=O)C2C3CCCCC3CC3CCC(Cl)C1C32
InChIInChI=1S/C16H21ClO2/c17-11-6-5-9-7-8-3-1-2-4-10(8)13-12(9)14(11)16(19)15(13)18/h8-14H,1-7H2
InChIKeyKYESYWHTAOIPPJ-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.21
Rot. Bonds

About 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione

3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione (PubChem CID 129363438) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione.

Molecular Properties

Compound Name3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione
PubChem CID129363438
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione
SMILESO=C1C(=O)C2C3CCCCC3CC3CCC(Cl)C1C32
InChIInChI=1S/C16H21ClO2/c17-11-6-5-9-7-8-3-1-2-4-10(8)13-12(9)14(11)16(19)15(13)18/h8-14H,1-7H2
InChIKeyKYESYWHTAOIPPJ-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione?
The IUPAC name of 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione (CID 129363438) is 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione.
What is the SMILES notation for 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione?
The canonical SMILES for 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione is O=C1C(=O)C2C3CCCCC3CC3CCC(Cl)C1C32.
What is the InChIKey of 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione?
The InChIKey is KYESYWHTAOIPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c17-11-6-5-9-7-8-3-1-2-4-10(8)13-12(9)14(11)16(19)15(13)18/h8-14H,1-7H2.
What are the key properties of 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione?
3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione has a molecular weight of 280.80 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione is sourced from PubChem (CID 129363438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).