[(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate

C26H36O10 — CID 10815501

IUPAC[(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CC[C@H]3CCOC3=O)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C=O)[C@@]2(CO2)C1
InChIInChI=1S/C26H36O10/c1-14-21(35-16(3)29)22(36-17(4)30)26(12-27)20(10-19(34-15(2)28)11-25(26)13-33-25)24(14,5)8-6-18-7-9-32-23(18)31/h12,14,18-22H,6-11,13H2,1-5H3/t14-,18+,19-,20-,21-,22+,24+,25+,26+/m1/s1
InChIKeyYKQQJTNCEQZDQM-GBUFXDRDSA-N
MW508.56 g/mol
LogP2.15
Rot. Bonds7

About [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate

[(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate (PubChem CID 10815501) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate
PubChem CID10815501
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CC[C@H]3CCOC3=O)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C=O)[C@@]2(CO2)C1
InChIInChI=1S/C26H36O10/c1-14-21(35-16(3)29)22(36-17(4)30)26(12-27)20(10-19(34-15(2)28)11-25(26)13-33-25)24(14,5)8-6-18-7-9-32-23(18)31/h12,14,18-22H,6-11,13H2,1-5H3/t14-,18+,19-,20-,21-,22+,24+,25+,26+/m1/s1
InChIKeyYKQQJTNCEQZDQM-GBUFXDRDSA-N
XLogP2.15
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate?
The IUPAC name of [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate (CID 10815501) is [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate.
What is the SMILES notation for [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate?
The canonical SMILES for [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CC[C@H]3CCOC3=O)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C=O)[C@@]2(CO2)C1.
What is the InChIKey of [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate?
The InChIKey is YKQQJTNCEQZDQM-GBUFXDRDSA-N. The full InChI is InChI=1S/C26H36O10/c1-14-21(35-16(3)29)22(36-17(4)30)26(12-27)20(10-19(34-15(2)28)11-25(26)13-33-25)24(14,5)8-6-18-7-9-32-23(18)31/h12,14,18-22H,6-11,13H2,1-5H3/t14-,18+,19-,20-,21-,22+,24+,25+,26+/m1/s1.
What are the key properties of [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate?
[(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate has a molecular weight of 508.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-diacetyloxy-4a-formyl-7,8-dimethyl-8-[2-[(3S)-2-oxooxolan-3-yl]ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2-yl] acetate is sourced from PubChem (CID 10815501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).