[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

C28H40O8 — CID 162859664

IUPAC[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1[C@H](OC(C)=O)CC[C@H](C)[C@@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C28H40O8/c1-14-9-10-23(33-17(4)29)15(2)21-11-12-28(8)25(21)16(3)22(13-24(14)34-18(5)30)26(35-19(6)31)27(28)36-20(7)32/h14,21,23-27H,2,9-13H2,1,3-8H3/t14-,21-,23+,24-,25+,26+,27-,28-/m0/s1
InChIKeyYWLBRCIHGHKGKB-RKOQFGQYSA-N
MW504.62 g/mol
LogP4.45
Rot. Bonds4

About [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate

[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (PubChem CID 162859664) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.

Molecular Properties

Compound Name[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
PubChem CID162859664
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
SMILESC=C1[C@H](OC(C)=O)CC[C@H](C)[C@@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C28H40O8/c1-14-9-10-23(33-17(4)29)15(2)21-11-12-28(8)25(21)16(3)22(13-24(14)34-18(5)30)26(35-19(6)31)27(28)36-20(7)32/h14,21,23-27H,2,9-13H2,1,3-8H3/t14-,21-,23+,24-,25+,26+,27-,28-/m0/s1
InChIKeyYWLBRCIHGHKGKB-RKOQFGQYSA-N
XLogP4.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate with MolForge

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Related Compounds

(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate
CID 162923648
[(2S,4R,5R,5aR,8S,9aR,10S,10aS)-4,5,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 5321784
(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
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(2S,4R,5R,5aR,8S,9aR,10aR)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 101013016
methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate
CID 162406406
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 15378568
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 101049521
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10973989
[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
CID 162924160
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The IUPAC name of [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate (CID 162859664) is [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate.
What is the SMILES notation for [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The canonical SMILES for [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is C=C1[C@H](OC(C)=O)CC[C@H](C)[C@@H](OC(C)=O)CC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
The InChIKey is YWLBRCIHGHKGKB-RKOQFGQYSA-N. The full InChI is InChI=1S/C28H40O8/c1-14-9-10-23(33-17(4)29)15(2)21-11-12-28(8)25(21)16(3)22(13-24(14)34-18(5)30)26(35-19(6)31)27(28)36-20(7)32/h14,21,23-27H,2,9-13H2,1,3-8H3/t14-,21-,23+,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate?
[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate has a molecular weight of 504.62 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate is sourced from PubChem (CID 162859664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).