[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate

C26H34O9 — CID 11663180

IUPAC[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@]2(C)O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)O[C@@]23[C@H]1OC(C)=O
InChIInChI=1S/C26H34O9/c1-12-10-19(32-13(2)27)23(5)17-11-18-16(8-9-31-18)24(6,30)20(17)21(33-14(3)28)22(34-15(4)29)26(23)25(12,7)35-26/h8-9,12,17,19-22,30H,10-11H2,1-7H3/t12-,17-,19-,20-,21+,22-,23-,24-,25+,26-/m0/s1
InChIKeyXFBKUWVLEJBLBR-CZBLUUTQSA-N
MW490.55 g/mol
LogP2.66
Rot. Bonds3

About [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate

[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate (PubChem CID 11663180) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate
PubChem CID11663180
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@]2(C)O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)O[C@@]23[C@H]1OC(C)=O
InChIInChI=1S/C26H34O9/c1-12-10-19(32-13(2)27)23(5)17-11-18-16(8-9-31-18)24(6,30)20(17)21(33-14(3)28)22(34-15(4)29)26(23)25(12,7)35-26/h8-9,12,17,19-22,30H,10-11H2,1-7H3/t12-,17-,19-,20-,21+,22-,23-,24-,25+,26-/m0/s1
InChIKeyXFBKUWVLEJBLBR-CZBLUUTQSA-N
XLogP2.66
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate with MolForge

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Related Compounds

[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 10457606
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
[(1R,8S,11S,13S,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 162946419
[(1S,8S,11S,13R,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
CID 154790660
[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate
CID 162979175
3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85211279
(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918789
(9-formyl-5'-hydroxy-3',3',5',9-tetramethyl-14-oxospiro[5,13-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-10,2'-oxolane]-11-yl) acetate
CID 163082768
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
[(1R,2R,3aS,3bS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 139041725
[(1R,2S,3aS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
CID 171319911

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate (CID 11663180) is [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@]2(C)O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)O[C@@]23[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate?
The InChIKey is XFBKUWVLEJBLBR-CZBLUUTQSA-N. The full InChI is InChI=1S/C26H34O9/c1-12-10-19(32-13(2)27)23(5)17-11-18-16(8-9-31-18)24(6,30)20(17)21(33-14(3)28)22(34-15(4)29)26(23)25(12,7)35-26/h8-9,12,17,19-22,30H,10-11H2,1-7H3/t12-,17-,19-,20-,21+,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate?
[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate has a molecular weight of 490.55 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate is sourced from PubChem (CID 11663180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).