methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

C18H22O5 — CID 162878597

IUPACmethyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1C[C@H]2C(=C)C(=O)C=C[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C18H22O5/c1-10(17(21)22-5)13-8-14-11(2)15(20)6-7-18(14,4)9-16(13)23-12(3)19/h6-7,13-14,16H,1-2,8-9H2,3-5H3/t13-,14+,16-,18+/m1/s1
InChIKeyGJAARPKBDFKHFS-KKBFJZEXSA-N
MW318.37 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 162878597) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID162878597
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namemethyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1C[C@H]2C(=C)C(=O)C=C[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C18H22O5/c1-10(17(21)22-5)13-8-14-11(2)15(20)6-7-18(14,4)9-16(13)23-12(3)19/h6-7,13-14,16H,1-2,8-9H2,3-5H3/t13-,14+,16-,18+/m1/s1
InChIKeyGJAARPKBDFKHFS-KKBFJZEXSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-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-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 162878597) is methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1C[C@H]2C(=C)C(=O)C=C[C@@]2(C)C[C@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is GJAARPKBDFKHFS-KKBFJZEXSA-N. The full InChI is InChI=1S/C18H22O5/c1-10(17(21)22-5)13-8-14-11(2)15(20)6-7-18(14,4)9-16(13)23-12(3)19/h6-7,13-14,16H,1-2,8-9H2,3-5H3/t13-,14+,16-,18+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 162878597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).