[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

C31H38O8 — CID 118720044

IUPAC[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1CCC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C31H38O8/c1-18-13-14-24(34)30(6,7)16-15-19(2)28(35)31(39-22(5)33)17-20(3)27(25(31)26(18)37-21(4)32)38-29(36)23-11-9-8-10-12-23/h8-12,15-16,19-20,25-27H,1,13-14,17H2,2-7H3/b16-15+/t19-,20-,25-,26-,27-,31+/m0/s1
InChIKeyAFISOGZFAVCZMD-WNRYSBCWSA-N
MW538.64 g/mol
LogP4.81
Rot. Bonds4

About [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (PubChem CID 118720044) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID118720044
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
SMILESC=C1CCC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C31H38O8/c1-18-13-14-24(34)30(6,7)16-15-19(2)28(35)31(39-22(5)33)17-20(3)27(25(31)26(18)37-21(4)32)38-29(36)23-11-9-8-10-12-23/h8-12,15-16,19-20,25-27H,1,13-14,17H2,2-7H3/b16-15+/t19-,20-,25-,26-,27-,31+/m0/s1
InChIKeyAFISOGZFAVCZMD-WNRYSBCWSA-N
XLogP4.81
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (CID 118720044) is [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is C=C1CCC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is AFISOGZFAVCZMD-WNRYSBCWSA-N. The full InChI is InChI=1S/C31H38O8/c1-18-13-14-24(34)30(6,7)16-15-19(2)28(35)31(39-22(5)33)17-20(3)27(25(31)26(18)37-21(4)32)38-29(36)23-11-9-8-10-12-23/h8-12,15-16,19-20,25-27H,1,13-14,17H2,2-7H3/b16-15+/t19-,20-,25-,26-,27-,31+/m0/s1.
What are the key properties of [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?
[(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 538.64 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,5S,6E,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 118720044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).