(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

C20H30O3 — CID 129316554

IUPAC(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13CC(CC[C@@H]12)C(C(=O)O)C3
InChIInChI=1S/C20H30O3/c1-18(2)14-6-9-20-10-12(13(11-20)17(22)23)4-5-15(20)19(14,3)8-7-16(18)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13?,14-,15-,19-,20+/m1/s1
InChIKeyDFXNQVOKZMHGJK-NUCIPGMWSA-N
MW318.46 g/mol
LogP4.30
Rot. Bonds1

About (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (PubChem CID 129316554) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID129316554
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13CC(CC[C@@H]12)C(C(=O)O)C3
InChIInChI=1S/C20H30O3/c1-18(2)14-6-9-20-10-12(13(11-20)17(22)23)4-5-15(20)19(14,3)8-7-16(18)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13?,14-,15-,19-,20+/m1/s1
InChIKeyDFXNQVOKZMHGJK-NUCIPGMWSA-N
XLogP4.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid with MolForge

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Related Compounds

(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
CID 74111381
(1S,4S,9S,10R,12S,13R)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid
CID 23281037
methyl 5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 162978068
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
CID 57174110
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The IUPAC name of (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (CID 129316554) is (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.
What is the SMILES notation for (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The canonical SMILES for (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13CC(CC[C@@H]12)C(C(=O)O)C3.
What is the InChIKey of (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The InChIKey is DFXNQVOKZMHGJK-NUCIPGMWSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(2)14-6-9-20-10-12(13(11-20)17(22)23)4-5-15(20)19(14,3)8-7-16(18)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12?,13?,14-,15-,19-,20+/m1/s1.
What are the key properties of (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is sourced from PubChem (CID 129316554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).