[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

C26H36O9 — CID 58610560

IUPAC[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESC=C1[C@H]2CC(OC(C)=O)C3[C@]45CCCC(C)(C)C4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@@H]1OC(C)=O)[C@@H]2O
InChIInChI=1S/C26H36O9/c1-12-16-10-17(33-13(2)27)18-24-9-7-8-23(5,6)19(24)22(35-15(4)29)26(31,32-11-24)25(18,20(16)30)21(12)34-14(3)28/h16-22,30-31H,1,7-11H2,2-6H3/t16-,17?,18?,19?,20-,21-,22+,24-,25-,26+/m1/s1
InChIKeyTYWJBZJBMWSIJB-PIEGPHBYSA-N
MW492.57 g/mol
LogP1.88
Rot. Bonds3

About [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (PubChem CID 58610560) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID58610560
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESC=C1[C@H]2CC(OC(C)=O)C3[C@]45CCCC(C)(C)C4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@@H]1OC(C)=O)[C@@H]2O
InChIInChI=1S/C26H36O9/c1-12-16-10-17(33-13(2)27)18-24-9-7-8-23(5,6)19(24)22(35-15(4)29)26(31,32-11-24)25(18,20(16)30)21(12)34-14(3)28/h16-22,30-31H,1,7-11H2,2-6H3/t16-,17?,18?,19?,20-,21-,22+,24-,25-,26+/m1/s1
InChIKeyTYWJBZJBMWSIJB-PIEGPHBYSA-N
XLogP1.88
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate with MolForge

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Related Compounds

[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610565
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162994021
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(9,19-diacetyloxy-15-hydroxy-12-methyl-6-methylidene-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 3883069
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
(20-acetyloxy-6-hydroxy-9,9,14,14-tetramethyl-19-methylidene-5,13,15-trioxahexacyclo[16.2.1.01,6.02,16.03,8.03,12]henicosan-7-yl) acetate
CID 163006102
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
CID 122371387
[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697969

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The IUPAC name of [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (CID 58610560) is [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The canonical SMILES for [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is C=C1[C@H]2CC(OC(C)=O)C3[C@]45CCCC(C)(C)C4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@@H]1OC(C)=O)[C@@H]2O.
What is the InChIKey of [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The InChIKey is TYWJBZJBMWSIJB-PIEGPHBYSA-N. The full InChI is InChI=1S/C26H36O9/c1-12-16-10-17(33-13(2)27)18-24-9-7-8-23(5,6)19(24)22(35-15(4)29)26(31,32-11-24)25(18,20(16)30)21(12)34-14(3)28/h16-22,30-31H,1,7-11H2,2-6H3/t16-,17?,18?,19?,20-,21-,22+,24-,25-,26+/m1/s1.
What are the key properties of [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate has a molecular weight of 492.57 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is sourced from PubChem (CID 58610560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).