[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate

C21H30O7 — CID 162996528

IUPAC[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
SMILESC=C(C(=O)OC)[C@H]1C[C@H]2[C@](C)(CC[C@H](OC(=O)[C@H]3OC3(C)C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C21H30O7/c1-11(17(23)26-6)12-9-14-20(4,10-13(12)22)8-7-15(21(14,5)25)27-18(24)16-19(2,3)28-16/h12,14-16,25H,1,7-10H2,2-6H3/t12-,14+,15+,16-,20-,21+/m1/s1
InChIKeyVCYYKUKMXSFSRE-OFFBFLSESA-N
MW394.46 g/mol
LogP1.95
Rot. Bonds4

About [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate

[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate (PubChem CID 162996528) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
PubChem CID162996528
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
SMILESC=C(C(=O)OC)[C@H]1C[C@H]2[C@](C)(CC[C@H](OC(=O)[C@H]3OC3(C)C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C21H30O7/c1-11(17(23)26-6)12-9-14-20(4,10-13(12)22)8-7-15(21(14,5)25)27-18(24)16-19(2,3)28-16/h12,14-16,25H,1,7-10H2,2-6H3/t12-,14+,15+,16-,20-,21+/m1/s1
InChIKeyVCYYKUKMXSFSRE-OFFBFLSESA-N
XLogP1.95
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162979595
methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate
CID 122401435
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
methyl 2-[(1S,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 24970577
methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 169448857
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
methyl 2-[(1aR,3S,3aR,5S,7aR,7bR)-3-hydroxy-3,7a-dimethyl-2,4-dioxo-1a,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-5-yl]prop-2-enoate
CID 163789288
methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
[(1R,2S,4aR,7S,8aR)-1-acetyloxy-7-hydroxy-1,4a-dimethyl-6-oxo-7-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 163078350

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate (CID 162996528) is [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate is C=C(C(=O)OC)[C@H]1C[C@H]2[C@](C)(CC[C@H](OC(=O)[C@H]3OC3(C)C)[C@@]2(C)O)CC1=O.
What is the InChIKey of [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate?
The InChIKey is VCYYKUKMXSFSRE-OFFBFLSESA-N. The full InChI is InChI=1S/C21H30O7/c1-11(17(23)26-6)12-9-14-20(4,10-13(12)22)8-7-15(21(14,5)25)27-18(24)16-19(2,3)28-16/h12,14-16,25H,1,7-10H2,2-6H3/t12-,14+,15+,16-,20-,21+/m1/s1.
What are the key properties of [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate?
[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162996528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).