2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid

C18H28O4 — CID 134972837

IUPAC2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC(=O)OC[C@@]1(C)CCCC2=C1CCC(C)[C@]2(C)CC(=O)O
InChIInChI=1S/C18H28O4/c1-12-7-8-14-15(18(12,4)10-16(20)21)6-5-9-17(14,3)11-22-13(2)19/h12H,5-11H2,1-4H3,(H,20,21)/t12?,17-,18+/m1/s1
InChIKeyKFQZKSHMNOWHHW-ALTJMEPPSA-N
MW308.42 g/mol
LogP3.95
Rot. Bonds4

About 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid

2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid (PubChem CID 134972837) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid
PubChem CID134972837
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC(=O)OC[C@@]1(C)CCCC2=C1CCC(C)[C@]2(C)CC(=O)O
InChIInChI=1S/C18H28O4/c1-12-7-8-14-15(18(12,4)10-16(20)21)6-5-9-17(14,3)11-22-13(2)19/h12H,5-11H2,1-4H3,(H,20,21)/t12?,17-,18+/m1/s1
InChIKeyKFQZKSHMNOWHHW-ALTJMEPPSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid (CID 134972837) is 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid is CC(=O)OC[C@@]1(C)CCCC2=C1CCC(C)[C@]2(C)CC(=O)O.
What is the InChIKey of 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The InChIKey is KFQZKSHMNOWHHW-ALTJMEPPSA-N. The full InChI is InChI=1S/C18H28O4/c1-12-7-8-14-15(18(12,4)10-16(20)21)6-5-9-17(14,3)11-22-13(2)19/h12H,5-11H2,1-4H3,(H,20,21)/t12?,17-,18+/m1/s1.
What are the key properties of 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid has a molecular weight of 308.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-5-(acetyloxymethyl)-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 134972837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).