[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate

C28H42O8 — CID 162967319

IUPAC[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C/C(C)=C/[C@H]1OC(C)=O
InChIInChI=1S/C28H42O8/c1-16-14-23(33-18(3)29)25-22(27(7,8)36-21(6)32)11-13-28(25,9)12-10-17(2)26(35-20(5)31)24(15-16)34-19(4)30/h10,12,15,17,22-26H,11,13-14H2,1-9H3/b12-10+,16-15+/t17-,22-,23+,24-,25-,26-,28+/m1/s1
InChIKeyIEVRTRFLEIOJRN-IAMQDYACSA-N
MW506.64 g/mol
LogP4.70
Rot. Bonds5

About [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate

[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate (PubChem CID 162967319) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate
PubChem CID162967319
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C/C(C)=C/[C@H]1OC(C)=O
InChIInChI=1S/C28H42O8/c1-16-14-23(33-18(3)29)25-22(27(7,8)36-21(6)32)11-13-28(25,9)12-10-17(2)26(35-20(5)31)24(15-16)34-19(4)30/h10,12,15,17,22-26H,11,13-14H2,1-9H3/b12-10+,16-15+/t17-,22-,23+,24-,25-,26-,28+/m1/s1
InChIKeyIEVRTRFLEIOJRN-IAMQDYACSA-N
XLogP4.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.70
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 [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate with MolForge

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Related Compounds

[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
CID 164626544
[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
CID 10740006
Anthoptilide E
CID 21775683
Sphaerollane I
CID 46231445
(1R,2E,4R,7E,10S,11S,12R)-10-acetoxy-18-hydroxy-2,7-dolabelladiene
CID 53318772
[(1R,3R,6S,8S,10R,11R,12S,15S)-8,10-diacetyloxy-11-hydroxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
CID 11178723
[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate
CID 11373033
[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795
[(1R,3aR,5E,9E,11R,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-11-yl] acetate
CID 23428016
[(1R,3aR,5Z,9E,11R,12aR)-11-acetyloxy-1-hydroxy-3a,10-dimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-6-yl]methyl acetate
CID 23428017
[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
CID 122187831

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate?
The IUPAC name of [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate (CID 162967319) is [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate.
What is the SMILES notation for [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate?
The canonical SMILES for [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C/C(C)=C/[C@H]1OC(C)=O.
What is the InChIKey of [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate?
The InChIKey is IEVRTRFLEIOJRN-IAMQDYACSA-N. The full InChI is InChI=1S/C28H42O8/c1-16-14-23(33-18(3)29)25-22(27(7,8)36-21(6)32)11-13-28(25,9)12-10-17(2)26(35-20(5)31)24(15-16)34-19(4)30/h10,12,15,17,22-26H,11,13-14H2,1-9H3/b12-10+,16-15+/t17-,22-,23+,24-,25-,26-,28+/m1/s1.
What are the key properties of [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate?
[(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate has a molecular weight of 506.64 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,6E,8R,9R,10R,11E,12aR)-8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate is sourced from PubChem (CID 162967319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).