(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H32O2 — CID 102331307

IUPAC(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](C)(O)C3=O
InChIInChI=1S/C20H32O2/c1-17(2)9-5-10-18(3)14(17)8-11-20-12-13(6-7-15(18)20)19(4,22)16(20)21/h13-15,22H,5-12H2,1-4H3/t13-,14-,15+,18-,19-,20-/m1/s1
InChIKeyDPHWXJBCPAKWGN-ALCQSMKISA-N
MW304.47 g/mol
LogP4.35
Rot. Bonds

About (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 102331307) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID102331307
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](C)(O)C3=O
InChIInChI=1S/C20H32O2/c1-17(2)9-5-10-18(3)14(17)8-11-20-12-13(6-7-15(18)20)19(4,22)16(20)21/h13-15,22H,5-12H2,1-4H3/t13-,14-,15+,18-,19-,20-/m1/s1
InChIKeyDPHWXJBCPAKWGN-ALCQSMKISA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

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Related Compounds

(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066
(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 68662989
(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 101021524
5,9,13-trimethyl-16-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 73210181
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821

Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 102331307) is (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](C)(O)C3=O.
What is the InChIKey of (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is DPHWXJBCPAKWGN-ALCQSMKISA-N. The full InChI is InChI=1S/C20H32O2/c1-17(2)9-5-10-18(3)14(17)8-11-20-12-13(6-7-15(18)20)19(4,22)16(20)21/h13-15,22H,5-12H2,1-4H3/t13-,14-,15+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 304.47 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 102331307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).