[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate

C28H38O10 — CID 155531443

IUPAC[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C(=O)/C(C)=C/C2=C[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC1(C)C
InChIInChI=1S/C28H38O10/c1-14-10-11-27(8,9)26(37-19(6)31)23(34)22(33)15(2)12-21-13-16(3)25(36-18(5)30)28(21,38-20(7)32)24(14)35-17(4)29/h10,12-13,16,23-26,34H,11H2,1-9H3/b14-10+,15-12+/t16-,23+,24-,25+,26-,28-/m1/s1
InChIKeyVBVDIRGTWZOBGH-BRCKENRMSA-N
MW534.60 g/mol
LogP2.91
Rot. Bonds4

About [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate

[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate (PubChem CID 155531443) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate
PubChem CID155531443
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C(=O)/C(C)=C/C2=C[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC1(C)C
InChIInChI=1S/C28H38O10/c1-14-10-11-27(8,9)26(37-19(6)31)23(34)22(33)15(2)12-21-13-16(3)25(36-18(5)30)28(21,38-20(7)32)24(14)35-17(4)29/h10,12-13,16,23-26,34H,11H2,1-9H3/b14-10+,15-12+/t16-,23+,24-,25+,26-,28-/m1/s1
InChIKeyVBVDIRGTWZOBGH-BRCKENRMSA-N
XLogP2.91
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate?
The IUPAC name of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate (CID 155531443) is [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate?
The canonical SMILES for [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)C(=O)/C(C)=C/C2=C[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC1(C)C.
What is the InChIKey of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate?
The InChIKey is VBVDIRGTWZOBGH-BRCKENRMSA-N. The full InChI is InChI=1S/C28H38O10/c1-14-10-11-27(8,9)26(37-19(6)31)23(34)22(33)15(2)12-21-13-16(3)25(36-18(5)30)28(21,38-20(7)32)24(14)35-17(4)29/h10,12-13,16,23-26,34H,11H2,1-9H3/b14-10+,15-12+/t16-,23+,24-,25+,26-,28-/m1/s1.
What are the key properties of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate?
[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate has a molecular weight of 534.60 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a,4,9-triacetyloxy-10-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-3-yl] acetate is sourced from PubChem (CID 155531443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).