[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate

C30H42O11 — CID 12041105

IUPAC[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
SMILESC=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)CCC)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(O)[C@H]12
InChIInChI=1S/C30H42O11/c1-9-10-22(34)41-26-23-24(40-19(7)33)16(4)13-30(23,37)27(35)28(8,36)25-20(15(2)3)11-12-21(39-18(6)32)29(25,26)14-38-17(5)31/h11-12,16,20-21,23-26,36-37H,2,9-10,13-14H2,1,3-8H3/t16-,20+,21+,23+,24-,25-,26+,28-,29+,30+/m0/s1
InChIKeyFCSQYZSWNIDKCQ-CHILZOPTSA-N
MW578.66 g/mol
LogP2.21
Rot. Bonds8

About [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate

[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate (PubChem CID 12041105) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
PubChem CID12041105
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate
SMILESC=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)CCC)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(O)[C@H]12
InChIInChI=1S/C30H42O11/c1-9-10-22(34)41-26-23-24(40-19(7)33)16(4)13-30(23,37)27(35)28(8,36)25-20(15(2)3)11-12-21(39-18(6)32)29(25,26)14-38-17(5)31/h11-12,16,20-21,23-26,36-37H,2,9-10,13-14H2,1,3-8H3/t16-,20+,21+,23+,24-,25-,26+,28-,29+,30+/m0/s1
InChIKeyFCSQYZSWNIDKCQ-CHILZOPTSA-N
XLogP2.21
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate
CID 10940956
[(1R,2R,3aR,5R,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] acetate
CID 134725786
[(1R,2R,3aR,5R,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,11-pentaacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] acetate
CID 134770038
Decipidone
CID 398943
Laserpitin
CID 5281524
Esulatin B
CID 10674964
Esulatin D
CID 15834516
Esulatin F
CID 44317787
Esulatin J
CID 56679763
3-[2-[(2S,3aS,5R,6R,8aS)-2,8a-dihydroxy-1,1,5,6-tetramethyl-4-oxo-2,3,3a,6,7,8-hexahydroazulen-5-yl]ethyl]-2H-furan-5-one
CID 90682204
3-[2-[(2R,3aR,5S,6R,8aR)-2,8a-dihydroxy-1,1,5,6-tetramethyl-4-oxo-2,3,3a,6,7,8-hexahydroazulen-5-yl]ethyl]-2H-furan-5-one
CID 122182019
3-[2-[(2R,3aS,5S,6R,8aS)-2,8a-dihydroxy-1,1,5,6-tetramethyl-4-oxo-2,3,3a,6,7,8-hexahydroazulen-5-yl]ethyl]-2H-furan-5-one
CID 122182020

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?
The IUPAC name of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate (CID 12041105) is [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate.
What is the SMILES notation for [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?
The canonical SMILES for [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate is C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)CCC)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(O)[C@H]12.
What is the InChIKey of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?
The InChIKey is FCSQYZSWNIDKCQ-CHILZOPTSA-N. The full InChI is InChI=1S/C30H42O11/c1-9-10-22(34)41-26-23-24(40-19(7)33)16(4)13-30(23,37)27(35)28(8,36)25-20(15(2)3)11-12-21(39-18(6)32)29(25,26)14-38-17(5)31/h11-12,16,20-21,23-26,36-37H,2,9-10,13-14H2,1,3-8H3/t16-,20+,21+,23+,24-,25-,26+,28-,29+,30+/m0/s1.
What are the key properties of [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate?
[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate has a molecular weight of 578.66 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] butanoate is sourced from PubChem (CID 12041105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).