(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione

C30H40O8 — CID 15109117

IUPAC(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione
SMILESC/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C[C@@]2(CCC3=C(CC/C(C)=C/[C@H]4OC(=O)[C@@H](C)[C@@H]4[C@@H](O)C3)O2)C(=O)CC1
InChIInChI=1S/C30H40O8/c1-15-5-7-22-19(13-20(31)26-17(3)28(34)36-23(26)11-15)9-10-30(38-22)14-21(32)27-18(4)29(35)37-24(27)12-16(2)6-8-25(30)33/h11-12,17-18,20-21,23-24,26-27,31-32H,5-10,13-14H2,1-4H3/b15-11+,16-12+/t17-,18-,20-,21-,23+,24+,26+,27+,30-/m0/s1
InChIKeyQCZGDAMTCLKWFO-BWDAQTEZSA-N
MW528.64 g/mol
LogP3.70
Rot. Bonds

About (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione

(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione (PubChem CID 15109117) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione.

Molecular Properties

Compound Name(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione
PubChem CID15109117
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione
SMILESC/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C[C@@]2(CCC3=C(CC/C(C)=C/[C@H]4OC(=O)[C@@H](C)[C@@H]4[C@@H](O)C3)O2)C(=O)CC1
InChIInChI=1S/C30H40O8/c1-15-5-7-22-19(13-20(31)26-17(3)28(34)36-23(26)11-15)9-10-30(38-22)14-21(32)27-18(4)29(35)37-24(27)12-16(2)6-8-25(30)33/h11-12,17-18,20-21,23-24,26-27,31-32H,5-10,13-14H2,1-4H3/b15-11+,16-12+/t17-,18-,20-,21-,23+,24+,26+,27+,30-/m0/s1
InChIKeyQCZGDAMTCLKWFO-BWDAQTEZSA-N
XLogP3.70
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione with MolForge

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Related Compounds

4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 71439886
(3aR,4S,6Z,10E,11aR)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 177438384
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 97046227
(3S,4S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
CID 163194757
(3S,3aS,7S,11aR)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 162940245
(3R,3aS,10E,11aS)-3,10-dimethyl-6-methylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,7-dione
CID 162869006
5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione?
The IUPAC name of (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione (CID 15109117) is (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione.
What is the SMILES notation for (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione?
The canonical SMILES for (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione is C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C[C@@]2(CCC3=C(CC/C(C)=C/[C@H]4OC(=O)[C@@H](C)[C@@H]4[C@@H](O)C3)O2)C(=O)CC1.
What is the InChIKey of (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione?
The InChIKey is QCZGDAMTCLKWFO-BWDAQTEZSA-N. The full InChI is InChI=1S/C30H40O8/c1-15-5-7-22-19(13-20(31)26-17(3)28(34)36-23(26)11-15)9-10-30(38-22)14-21(32)27-18(4)29(35)37-24(27)12-16(2)6-8-25(30)33/h11-12,17-18,20-21,23-24,26-27,31-32H,5-10,13-14H2,1-4H3/b15-11+,16-12+/t17-,18-,20-,21-,23+,24+,26+,27+,30-/m0/s1.
What are the key properties of (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione?
(3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione has a molecular weight of 528.64 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,3aR,4S,4'R,5'S,6S,8'R,9'E,10E,11aR)-3',4-dihydroxy-3,5',10,10'-tetramethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6,15'-7,14-dioxatricyclo[11.4.0.04,8]heptadeca-1(13),9-diene]-2,6',7-trione is sourced from PubChem (CID 15109117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).