(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid

C16H24O3 — CID 163080193

IUPAC(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCO[C@H]1C(C(=O)O)=C(C)[C@]23CC[C@H](C)[C@H]2CC[C@]13C
InChIInChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18)/t9-,11+,13-,15+,16+/m0/s1
InChIKeyJRFWRMCTZCWPFA-RBCQSRQPSA-N
MW264.36 g/mol
LogP3.25
Rot. Bonds2

About (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid

(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (PubChem CID 163080193) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
PubChem CID163080193
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCO[C@H]1C(C(=O)O)=C(C)[C@]23CC[C@H](C)[C@H]2CC[C@]13C
InChIInChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18)/t9-,11+,13-,15+,16+/m0/s1
InChIKeyJRFWRMCTZCWPFA-RBCQSRQPSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 130685696
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(1R,2S,5S,6R,9R,11R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 95565368
(1R,2S,5S,6R,13R,14S,17R)-2,6-dimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 117069869
(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid
CID 131064946
cis-(1S,2S)-1-chloro-2-methoxycyclopentane-1-carboxylic acid
CID 67740498
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CID 130010210
2,5-dimethyltetracyclo[4.3.0.01,8.02,9]nonane
CID 123838216
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
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4-methoxy-2,4-dimethylcyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The IUPAC name of (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (CID 163080193) is (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.
What is the SMILES notation for (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The canonical SMILES for (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is CO[C@H]1C(C(=O)O)=C(C)[C@]23CC[C@H](C)[C@H]2CC[C@]13C.
What is the InChIKey of (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The InChIKey is JRFWRMCTZCWPFA-RBCQSRQPSA-N. The full InChI is InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18)/t9-,11+,13-,15+,16+/m0/s1.
What are the key properties of (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid has a molecular weight of 264.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is sourced from PubChem (CID 163080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).