[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate

C32H40O12 — CID 129262214

IUPAC[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate
SMILESC=C1C2(OC)[C@@H](OC(C)=O)[C@]3(C)OC(=O)C4[C@H](C)OC(=O)[C@]4(C3=C)[C@]2(C)[C@@H](OC(=O)CC(C)=O)C[C@]12CCC(=O)OC2(C)C
InChIInChI=1S/C32H40O12/c1-15(33)13-22(36)42-20-14-30(12-11-21(35)43-27(30,6)7)18(4)32(39-10)25(41-19(5)34)28(8)17(3)31(29(20,32)9)23(24(37)44-28)16(2)40-26(31)38/h16,20,23,25H,3-4,11-14H2,1-2,5-10H3/t16-,20-,23?,25-,28+,29-,30+,31+,32?/m0/s1
InChIKeyXGTQOEZIBYXXDL-UZRJAANASA-N
MW616.66 g/mol
LogP2.70
Rot. Bonds5

About [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate

[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate (PubChem CID 129262214) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate
PubChem CID129262214
Molecular FormulaC32H40O12
Molecular Weight616.66 g/mol
Exact Mass616.25
IUPAC Name[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate
SMILESC=C1C2(OC)[C@@H](OC(C)=O)[C@]3(C)OC(=O)C4[C@H](C)OC(=O)[C@]4(C3=C)[C@]2(C)[C@@H](OC(=O)CC(C)=O)C[C@]12CCC(=O)OC2(C)C
InChIInChI=1S/C32H40O12/c1-15(33)13-22(36)42-20-14-30(12-11-21(35)43-27(30,6)7)18(4)32(39-10)25(41-19(5)34)28(8)17(3)31(29(20,32)9)23(24(37)44-28)16(2)40-26(31)38/h16,20,23,25H,3-4,11-14H2,1-2,5-10H3/t16-,20-,23?,25-,28+,29-,30+,31+,32?/m0/s1
InChIKeyXGTQOEZIBYXXDL-UZRJAANASA-N
XLogP2.70
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate with MolForge

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Related Compounds

[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate
CID 129262192
[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate
CID 129262164
methyl 2-(2-methyl-5-oxooxolan-2-yl)acetate
CID 14542737
[(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 156581446
[(1S,2R,5R,7R,8R,9S,12R,13R)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl] acetate
CID 155543330
methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
CID 11253130
methyl 2-[(4R,5S,7R,8R)-8-acetyl-4-methyl-2-oxo-1-oxaspiro[4.4]nonan-7-yl]acetate
CID 15330805
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate
CID 162844633
methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
CID 162868049
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
methyl (2R)-2-[(1R)-1-deuterio-2-methoxy-2-oxoethyl]-5-oxooxolane-2-carboxylate
CID 102207215

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate?
The IUPAC name of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate (CID 129262214) is [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate.
What is the SMILES notation for [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate?
The canonical SMILES for [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate is C=C1C2(OC)[C@@H](OC(C)=O)[C@]3(C)OC(=O)C4[C@H](C)OC(=O)[C@]4(C3=C)[C@]2(C)[C@@H](OC(=O)CC(C)=O)C[C@]12CCC(=O)OC2(C)C.
What is the InChIKey of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate?
The InChIKey is XGTQOEZIBYXXDL-UZRJAANASA-N. The full InChI is InChI=1S/C32H40O12/c1-15(33)13-22(36)42-20-14-30(12-11-21(35)43-27(30,6)7)18(4)32(39-10)25(41-19(5)34)28(8)17(3)31(29(20,32)9)23(24(37)44-28)16(2)40-26(31)38/h16,20,23,25H,3-4,11-14H2,1-2,5-10H3/t16-,20-,23?,25-,28+,29-,30+,31+,32?/m0/s1.
What are the key properties of [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate?
[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate has a molecular weight of 616.66 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate is sourced from PubChem (CID 129262214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).