(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione

C23H32O2 — CID 121444855

IUPAC(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
SMILESC=C1C(=O)[C@@]23CC[C@@H](CC2[C@]2(CC)CCC[C@@](C)(CC)C12)C(=C)C3=O
InChIInChI=1S/C23H32O2/c1-6-21(5)10-8-11-22(7-2)17-13-16-9-12-23(17,19(24)14(16)3)20(25)15(4)18(21)22/h16-18H,3-4,6-13H2,1-2,5H3/t16-,17?,18?,21+,22-,23-/m0/s1
InChIKeyCDRNQYJTOZQQRJ-YAAGXBCTSA-N
MW340.51 g/mol
LogP5.28
Rot. Bonds2

About (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione

(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione (PubChem CID 121444855) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione.

Molecular Properties

Compound Name(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
PubChem CID121444855
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
SMILESC=C1C(=O)[C@@]23CC[C@@H](CC2[C@]2(CC)CCC[C@@](C)(CC)C12)C(=C)C3=O
InChIInChI=1S/C23H32O2/c1-6-21(5)10-8-11-22(7-2)17-13-16-9-12-23(17,19(24)14(16)3)20(25)15(4)18(21)22/h16-18H,3-4,6-13H2,1-2,5H3/t16-,17?,18?,21+,22-,23-/m0/s1
InChIKeyCDRNQYJTOZQQRJ-YAAGXBCTSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
The IUPAC name of (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione (CID 121444855) is (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione.
What is the SMILES notation for (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
The canonical SMILES for (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione is C=C1C(=O)[C@@]23CC[C@@H](CC2[C@]2(CC)CCC[C@@](C)(CC)C12)C(=C)C3=O.
What is the InChIKey of (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
The InChIKey is CDRNQYJTOZQQRJ-YAAGXBCTSA-N. The full InChI is InChI=1S/C23H32O2/c1-6-21(5)10-8-11-22(7-2)17-13-16-9-12-23(17,19(24)14(16)3)20(25)15(4)18(21)22/h16-18H,3-4,6-13H2,1-2,5H3/t16-,17?,18?,21+,22-,23-/m0/s1.
What are the key properties of (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione has a molecular weight of 340.51 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione is sourced from PubChem (CID 121444855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).