2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C16H24O3 — CID 102125247

IUPAC2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](OC)C(C)=C2C1
InChIInChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18)/t12-,14+,16+/m1/s1
InChIKeyLUENTXRJJZAOQE-INWMFGNUSA-N
MW264.36 g/mol
LogP3.56
Rot. Bonds3

About 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 102125247) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID102125247
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](OC)C(C)=C2C1
InChIInChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18)/t12-,14+,16+/m1/s1
InChIKeyLUENTXRJJZAOQE-INWMFGNUSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 102125247) is 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](OC)C(C)=C2C1.
What is the InChIKey of 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is LUENTXRJJZAOQE-INWMFGNUSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18)/t12-,14+,16+/m1/s1.
What are the key properties of 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102125247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).