[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

C23H34O9 — CID 162850859

IUPAC[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)9-14(24)8-12(5)16(17)25/h10-12,14-15,17-19,24,29H,6,8-9H2,1-5,7H3/t12-,14-,15+,17-,18+,19-,23-/m0/s1
InChIKeyWOJZAWJFEPVGSB-SQIPKGPVSA-N
MW454.52 g/mol
LogP1.33
Rot. Bonds4

About [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 162850859) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID162850859
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)9-14(24)8-12(5)16(17)25/h10-12,14-15,17-19,24,29H,6,8-9H2,1-5,7H3/t12-,14-,15+,17-,18+,19-,23-/m0/s1
InChIKeyWOJZAWJFEPVGSB-SQIPKGPVSA-N
XLogP1.33
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(4S,8S,10S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 102091754
[(4S,8S,10R,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 10600371
[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
CID 162866596
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
CID 123441477
[(3aS,4R,6R,7S,10S,11aR)-6,7-dihydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162911213
(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163104874
[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate
CID 162860913
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 14486969
[(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071379
[(3aR,4S,5S,6R,6aR,7S,9aS,9bS)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071380
(8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
CID 14543644

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 162850859) is [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C.
What is the InChIKey of [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is WOJZAWJFEPVGSB-SQIPKGPVSA-N. The full InChI is InChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)9-14(24)8-12(5)16(17)25/h10-12,14-15,17-19,24,29H,6,8-9H2,1-5,7H3/t12-,14-,15+,17-,18+,19-,23-/m0/s1.
What are the key properties of [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 454.52 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162850859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).