methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate

C20H30O5 — CID 163009904

IUPACmethyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]21
InChIInChI=1S/C20H30O5/c1-7-24-20(5)9-8-15(13(3)19(22)23-6)16-10-12(2)18(11-17(16)20)25-14(4)21/h10,15-18H,3,7-9,11H2,1-2,4-6H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyIHTPDLSMQBZELS-ILRSOXBSSA-N
MW350.46 g/mol
LogP3.43
Rot. Bonds5

About methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate

methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate (PubChem CID 163009904) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
PubChem CID163009904
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]21
InChIInChI=1S/C20H30O5/c1-7-24-20(5)9-8-15(13(3)19(22)23-6)16-10-12(2)18(11-17(16)20)25-14(4)21/h10,15-18H,3,7-9,11H2,1-2,4-6H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyIHTPDLSMQBZELS-ILRSOXBSSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate (CID 163009904) is methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]21.
What is the InChIKey of methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The InChIKey is IHTPDLSMQBZELS-ILRSOXBSSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-24-20(5)9-8-15(13(3)19(22)23-6)16-10-12(2)18(11-17(16)20)25-14(4)21/h10,15-18H,3,7-9,11H2,1-2,4-6H3/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R,4aR,6S,8aR)-6-acetyloxy-4-ethoxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 163009904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).