2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid

C16H20O4 — CID 98164914

IUPAC2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid
SMILESO=C(O)CC1[C@@H]2C[C@H]3C4C2C2C4[C@H](C[C@@H]21)C3CC(=O)O
InChIInChI=1S/C16H20O4/c17-11(18)3-5-7-1-8-6(4-12(19)20)10-2-9(5)15-13(7)14(8)16(10)15/h5-10,13-16H,1-4H2,(H,17,18)(H,19,20)/t5?,6?,7-,8-,9-,10+,13?,14?,15?,16?/m1/s1
InChIKeyLYTPPZLDGPSXGB-CRIVVUOPSA-N
MW276.33 g/mol
LogP1.95
Rot. Bonds4

About 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid

2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid (PubChem CID 98164914) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid
PubChem CID98164914
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid
SMILESO=C(O)CC1[C@@H]2C[C@H]3C4C2C2C4[C@H](C[C@@H]21)C3CC(=O)O
InChIInChI=1S/C16H20O4/c17-11(18)3-5-7-1-8-6(4-12(19)20)10-2-9(5)15-13(7)14(8)16(10)15/h5-10,13-16H,1-4H2,(H,17,18)(H,19,20)/t5?,6?,7-,8-,9-,10+,13?,14?,15?,16?/m1/s1
InChIKeyLYTPPZLDGPSXGB-CRIVVUOPSA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid with MolForge

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Related Compounds

2-(7-methyl-2-tricyclo[4.2.1.03,8]nonanyl)acetic acid
CID 167169071
2-(3,5,6-trihydroxy-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 174916028
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
CID 13046627
methyl 2-[6-(2-methoxy-2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetate
CID 13424932
2-(3-methyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115016227
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)acetic acid
CID 122451932
2-[6-(2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetaldehyde
CID 117069897
(1R,2R,3R,4S)-3-(carboxymethyl)cyclopentane-1,2,4-tricarboxylic acid
CID 99934066
(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18634641
2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid
CID 154650166
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid
CID 124780057
2-(10-bicyclo[4.3.1]decanyl)acetic acid
CID 115020771

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid?
The IUPAC name of 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid (CID 98164914) is 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid.
What is the SMILES notation for 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid?
The canonical SMILES for 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid is O=C(O)CC1[C@@H]2C[C@H]3C4C2C2C4[C@H](C[C@@H]21)C3CC(=O)O.
What is the InChIKey of 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid?
The InChIKey is LYTPPZLDGPSXGB-CRIVVUOPSA-N. The full InChI is InChI=1S/C16H20O4/c17-11(18)3-5-7-1-8-6(4-12(19)20)10-2-9(5)15-13(7)14(8)16(10)15/h5-10,13-16H,1-4H2,(H,17,18)(H,19,20)/t5?,6?,7-,8-,9-,10+,13?,14?,15?,16?/m1/s1.
What are the key properties of 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid?
2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid has a molecular weight of 276.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid is sourced from PubChem (CID 98164914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).