[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate

C21H30O5 — CID 101394768

IUPAC[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate
SMILESCO[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C[C@@H](OC(C)=O)C(=O)/C=C\C1=O
InChIInChI=1S/C21H30O5/c1-12(2)15-7-6-13(3)16-10-20(25-5)18(23)8-9-19(24)21(11-17(15)16)26-14(4)22/h6,8-9,12,15-17,20-21H,7,10-11H2,1-5H3/b9-8-/t15-,16+,17-,20+,21-/m1/s1
InChIKeyBZXYMBJXGHQNRX-GIMUVEDHSA-N
MW362.47 g/mol
LogP3.28
Rot. Bonds3

About [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate

[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate (PubChem CID 101394768) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate.

Molecular Properties

Compound Name[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate
PubChem CID101394768
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate
SMILESCO[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C[C@@H](OC(C)=O)C(=O)/C=C\C1=O
InChIInChI=1S/C21H30O5/c1-12(2)15-7-6-13(3)16-10-20(25-5)18(23)8-9-19(24)21(11-17(15)16)26-14(4)22/h6,8-9,12,15-17,20-21H,7,10-11H2,1-5H3/b9-8-/t15-,16+,17-,20+,21-/m1/s1
InChIKeyBZXYMBJXGHQNRX-GIMUVEDHSA-N
XLogP3.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate with MolForge

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Related Compounds

[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 59987653
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
[(4R,4aR,6R,7S,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
CID 90773342
[(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 59987659
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
[(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
CID 11827515
[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate
CID 11112605
[(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
CID 91401305
(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
CID 163030211
[(3aS,5R)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
CID 91157353
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate?
The IUPAC name of [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate (CID 101394768) is [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate.
What is the SMILES notation for [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate?
The canonical SMILES for [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate is CO[C@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C[C@@H](OC(C)=O)C(=O)/C=C\C1=O.
What is the InChIKey of [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate?
The InChIKey is BZXYMBJXGHQNRX-GIMUVEDHSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(2)15-7-6-13(3)16-10-20(25-5)18(23)8-9-19(24)21(11-17(15)16)26-14(4)22/h6,8-9,12,15-17,20-21H,7,10-11H2,1-5H3/b9-8-/t15-,16+,17-,20+,21-/m1/s1.
What are the key properties of [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate?
[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate is sourced from PubChem (CID 101394768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).