[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate

C32H40O8 — CID 73349260

IUPAC[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4O
InChIInChI=1S/C32H40O8/c1-13-7-23-20(10-21-25(13)24(38-17(5)33)11-30(21,6)37)32(29(36)40-23)12-31-14(2)8-22-18(15(3)28(35)39-22)9-19(31)16(4)26(32)27(31)34/h7,14,18,20-27,34,37H,3,8-12H2,1-2,4-6H3/t14-,18+,20-,21+,22-,23-,24-,25+,26-,27-,30+,31-,32-/m0/s1
InChIKeyIZOZPDJEOXGDII-CLUHMHELSA-N
MW552.66 g/mol
LogP3.41
Rot. Bonds1

About [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate

[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate (PubChem CID 73349260) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate
PubChem CID73349260
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4O
InChIInChI=1S/C32H40O8/c1-13-7-23-20(10-21-25(13)24(38-17(5)33)11-30(21,6)37)32(29(36)40-23)12-31-14(2)8-22-18(15(3)28(35)39-22)9-19(31)16(4)26(32)27(31)34/h7,14,18,20-27,34,37H,3,8-12H2,1-2,4-6H3/t14-,18+,20-,21+,22-,23-,24-,25+,26-,27-,30+,31-,32-/m0/s1
InChIKeyIZOZPDJEOXGDII-CLUHMHELSA-N
XLogP3.41
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
The IUPAC name of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate (CID 73349260) is [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate.
What is the SMILES notation for [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
The canonical SMILES for [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate is C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4O.
What is the InChIKey of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
The InChIKey is IZOZPDJEOXGDII-CLUHMHELSA-N. The full InChI is InChI=1S/C32H40O8/c1-13-7-23-20(10-21-25(13)24(38-17(5)33)11-30(21,6)37)32(29(36)40-23)12-31-14(2)8-22-18(15(3)28(35)39-22)9-19(31)16(4)26(32)27(31)34/h7,14,18,20-27,34,37H,3,8-12H2,1-2,4-6H3/t14-,18+,20-,21+,22-,23-,24-,25+,26-,27-,30+,31-,32-/m0/s1.
What are the key properties of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate has a molecular weight of 552.66 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-8',15-dihydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate is sourced from PubChem (CID 73349260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).