[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate

C31H46O9 — CID 162835885

IUPAC[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C31H46O9/c1-11-15(2)29(36)40-22-14-16(3)23-27(39-20(7)34)28(35)31(10)13-12-21(37-18(5)32)17(4)24(31)26(38-19(6)33)25(22)30(23,8)9/h15,21-22,24-28,35H,4,11-14H2,1-3,5-10H3/t15-,21+,22+,24+,25+,26+,27-,28+,31-/m1/s1
InChIKeyJQIOGFDAUPKVOL-STCHMKKYSA-N
MW562.70 g/mol
LogP4.45
Rot. Bonds6

About [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate

[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate (PubChem CID 162835885) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
PubChem CID162835885
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C31H46O9/c1-11-15(2)29(36)40-22-14-16(3)23-27(39-20(7)34)28(35)31(10)13-12-21(37-18(5)32)17(4)24(31)26(38-19(6)33)25(22)30(23,8)9/h15,21-22,24-28,35H,4,11-14H2,1-3,5-10H3/t15-,21+,22+,24+,25+,26+,27-,28+,31-/m1/s1
InChIKeyJQIOGFDAUPKVOL-STCHMKKYSA-N
XLogP4.45
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.45
H-Bond Donors ≤ 51
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 [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
CID 85407082
[(1S,2S,3R,5S,7S,8S,10S,14S)-2,5,10-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate
CID 11387633
(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
CID 78385572
[(1S,2R,3R,5S,7S,8S,10S)-5,7,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
CID 163039384
[(1S,2S,3S,5S,8S,10R,14S)-2-acetyloxy-5-hydroxy-10-(3-hydroxybutan-2-yl)-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102441150
(2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(methylamino)-3-phenylpropanoate
CID 85407801
[(1S,3S,5S,8S,10S,14S)-5,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methyl-3-oxobutanoate
CID 102348625
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
[(1S,2S,3S,5S,8S,10S,14S)-5,10,14-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10643383
[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 25151175
[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate
CID 66552546
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate (CID 162835885) is [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
The InChIKey is JQIOGFDAUPKVOL-STCHMKKYSA-N. The full InChI is InChI=1S/C31H46O9/c1-11-15(2)29(36)40-22-14-16(3)23-27(39-20(7)34)28(35)31(10)13-12-21(37-18(5)32)17(4)24(31)26(38-19(6)33)25(22)30(23,8)9/h15,21-22,24-28,35H,4,11-14H2,1-3,5-10H3/t15-,21+,22+,24+,25+,26+,27-,28+,31-/m1/s1.
What are the key properties of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate?
[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate has a molecular weight of 562.70 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162835885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).