[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

C25H34O6 — CID 163035585

IUPAC[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C
InChIInChI=1S/C25H34O6/c1-9-13(2)22(27)29-20-11-14(3)17-12-19(26)15(4)10-18(17)24(6,7)21(20)30-23(28)25(8)16(5)31-25/h9-11,16-18,20-21H,12H2,1-8H3/b13-9-/t16-,17+,18+,20+,21+,25-/m1/s1
InChIKeyPTGSNHXWKCTCMM-JDHXKONZSA-N
MW430.54 g/mol
LogP4.09
Rot. Bonds4

About [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 163035585) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID163035585
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C
InChIInChI=1S/C25H34O6/c1-9-13(2)22(27)29-20-11-14(3)17-12-19(26)15(4)10-18(17)24(6,7)21(20)30-23(28)25(8)16(5)31-25/h9-11,16-18,20-21H,12H2,1-8H3/b13-9-/t16-,17+,18+,20+,21+,25-/m1/s1
InChIKeyPTGSNHXWKCTCMM-JDHXKONZSA-N
XLogP4.09
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (CID 163035585) is [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is C/C=C(/C)C(=O)O[C@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C.
What is the InChIKey of [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is PTGSNHXWKCTCMM-JDHXKONZSA-N. The full InChI is InChI=1S/C25H34O6/c1-9-13(2)22(27)29-20-11-14(3)17-12-19(26)15(4)10-18(17)24(6,7)21(20)30-23(28)25(8)16(5)31-25/h9-11,16-18,20-21H,12H2,1-8H3/b13-9-/t16-,17+,18+,20+,21+,25-/m1/s1.
What are the key properties of [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
[(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 430.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7R,9aR)-3,5,5,9-tetramethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4a,6,7,9a-tetrahydro-1H-benzo[7]annulen-6-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 163035585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).