2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol

C42H68O5 — CID 167648672

IUPAC2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
SMILESC[C@@]12CCC3[C@@](CCC4[C@](C)(CO)CCC[C@]43C)(CC1)C2.C[C@@]12CCC3[C@@](CCC4[C@](C)(COC(=O)C(=O)O)CCC[C@]43C)(CC1)C2
InChIInChI=1S/C22H34O4.C20H34O/c1-19-9-5-16-21(3)8-4-7-20(2,14-26-18(25)17(23)24)15(21)6-10-22(16,13-19)12-11-19;1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h15-16H,4-14H2,1-3H3,(H,23,24);15-16,21H,4-14H2,1-3H3/t15?,16?,19-,20+,21-,22+;15?,16?,17-,18+,19-,20+/m11/s1
InChIKeyQGHCKMSCQDEQBP-PHFZPBGKSA-N
MW653.00 g/mol
LogP9.98
Rot. Bonds3

About 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol

2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol (PubChem CID 167648672) has the molecular formula C42H68O5 and a molecular weight of 653.00 g/mol. Its IUPAC name is 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol.

Molecular Properties

Compound Name2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
PubChem CID167648672
Molecular FormulaC42H68O5
Molecular Weight653.00 g/mol
Exact Mass652.51
IUPAC Name2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
SMILESC[C@@]12CCC3[C@@](CCC4[C@](C)(CO)CCC[C@]43C)(CC1)C2.C[C@@]12CCC3[C@@](CCC4[C@](C)(COC(=O)C(=O)O)CCC[C@]43C)(CC1)C2
InChIInChI=1S/C22H34O4.C20H34O/c1-19-9-5-16-21(3)8-4-7-20(2,14-26-18(25)17(23)24)15(21)6-10-22(16,13-19)12-11-19;1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h15-16H,4-14H2,1-3H3,(H,23,24);15-16,21H,4-14H2,1-3H3/t15?,16?,19-,20+,21-,22+;15?,16?,17-,18+,19-,20+/m11/s1
InChIKeyQGHCKMSCQDEQBP-PHFZPBGKSA-N
XLogP9.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol with MolForge

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Related Compounds

[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 123238971
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
CID 163032303
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
CID 139037642
[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 56945476
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
The IUPAC name of 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol (CID 167648672) is 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol.
What is the SMILES notation for 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
The canonical SMILES for 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol is C[C@@]12CCC3[C@@](CCC4[C@](C)(CO)CCC[C@]43C)(CC1)C2.C[C@@]12CCC3[C@@](CCC4[C@](C)(COC(=O)C(=O)O)CCC[C@]43C)(CC1)C2.
What is the InChIKey of 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
The InChIKey is QGHCKMSCQDEQBP-PHFZPBGKSA-N. The full InChI is InChI=1S/C22H34O4.C20H34O/c1-19-9-5-16-21(3)8-4-7-20(2,14-26-18(25)17(23)24)15(21)6-10-22(16,13-19)12-11-19;1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h15-16H,4-14H2,1-3H3,(H,23,24);15-16,21H,4-14H2,1-3H3/t15?,16?,19-,20+,21-,22+;15?,16?,17-,18+,19-,20+/m11/s1.
What are the key properties of 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol has a molecular weight of 653.00 g/mol, XLogP of 9.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol is sourced from PubChem (CID 167648672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).