2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

C19H30O3 — CID 11716476

IUPAC2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@](C)(C(C)=O)[C@@H]2CC(=O)O)C1
InChIInChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1
InChIKeyZWZOZRNYABZXCN-JAQSECSASA-N
MW306.45 g/mol
LogP4.47
Rot. Bonds4

About 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid (PubChem CID 11716476) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
PubChem CID11716476
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@](C)(C(C)=O)[C@@H]2CC(=O)O)C1
InChIInChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1
InChIKeyZWZOZRNYABZXCN-JAQSECSASA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid (CID 11716476) is 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@](C)(C(C)=O)[C@@H]2CC(=O)O)C1.
What is the InChIKey of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The InChIKey is ZWZOZRNYABZXCN-JAQSECSASA-N. The full InChI is InChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1.
What are the key properties of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid has a molecular weight of 306.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid is sourced from PubChem (CID 11716476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).