[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate

C32H40O8 — CID 102004831

IUPAC[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2C1CCC(C)(O)C1C2C2(C)C=CC1C21C(=O)O[C@@H]2C3C(C)=CCC3[C@](C)(O)[C@H](OC(C)=O)CC21
InChIInChI=1S/C32H40O8/c1-14-7-8-18-22(14)26-20(13-21(31(18,6)37)38-16(3)33)32(28(35)40-26)19-10-11-29(32,4)24-23(19)30(5,36)12-9-17-15(2)27(34)39-25(17)24/h7,10-11,17-26,36-37H,2,8-9,12-13H2,1,3-6H3/t17?,18?,19?,20?,21-,22?,23?,24?,25+,26+,29?,30?,31+,32?/m1/s1
InChIKeyRXKJXGJJXKDGIA-RLZTYFKCSA-N
MW552.66 g/mol
LogP3.26
Rot. Bonds1

About [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate

[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate (PubChem CID 102004831) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate.

Molecular Properties

Compound Name[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate
PubChem CID102004831
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2C1CCC(C)(O)C1C2C2(C)C=CC1C21C(=O)O[C@@H]2C3C(C)=CCC3[C@](C)(O)[C@H](OC(C)=O)CC21
InChIInChI=1S/C32H40O8/c1-14-7-8-18-22(14)26-20(13-21(31(18,6)37)38-16(3)33)32(28(35)40-26)19-10-11-29(32,4)24-23(19)30(5,36)12-9-17-15(2)27(34)39-25(17)24/h7,10-11,17-26,36-37H,2,8-9,12-13H2,1,3-6H3/t17?,18?,19?,20?,21-,22?,23?,24?,25+,26+,29?,30?,31+,32?/m1/s1
InChIKeyRXKJXGJJXKDGIA-RLZTYFKCSA-N
XLogP3.26
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 ≤ 53.26
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 [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate with MolForge

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Related Compounds

[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
[(3aR,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947221
[(3aS,4R,5R,6S,6aS,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947220
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(3aS,5aR,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
CID 162922239
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44572681
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274
[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 162816966
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612

Frequently Asked Questions

What is the IUPAC name of [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate?
The IUPAC name of [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate (CID 102004831) is [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate.
What is the SMILES notation for [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate?
The canonical SMILES for [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate is C=C1C(=O)O[C@H]2C1CCC(C)(O)C1C2C2(C)C=CC1C21C(=O)O[C@@H]2C3C(C)=CCC3[C@](C)(O)[C@H](OC(C)=O)CC21.
What is the InChIKey of [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate?
The InChIKey is RXKJXGJJXKDGIA-RLZTYFKCSA-N. The full InChI is InChI=1S/C32H40O8/c1-14-7-8-18-22(14)26-20(13-21(31(18,6)37)38-16(3)33)32(28(35)40-26)19-10-11-29(32,4)24-23(19)30(5,36)12-9-17-15(2)27(34)39-25(17)24/h7,10-11,17-26,36-37H,2,8-9,12-13H2,1,3-6H3/t17?,18?,19?,20?,21-,22?,23?,24?,25+,26+,29?,30?,31+,32?/m1/s1.
What are the key properties of [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate?
[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate has a molecular weight of 552.66 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate is sourced from PubChem (CID 102004831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).