[(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] 2-methylpropanoate

C28H40O10 — CID 10578276

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] 2-methylpropanoate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H](OC(=O)C(C)C)C[C@]3(CO3)[C@]2(C=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O10/c1-15(2)24(32)38-20-11-21-26(6,9-7-19-8-10-34-25(19)33)16(3)22(36-17(4)30)23(37-18(5)31)28(21,13-29)27(12-20)14-35-27/h13,15-16,19-23H,7-12,14H2,1-6H3/t16-,19+,20-,21-,22-,23+,26+,27+,28+/m1/s1
InChIKeyUFSRBHXEBQPFPO-HKOYEJMSSA-N
MW536.62 g/mol
LogP2.78
Rot. Bonds8

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] 2-methylpropanoate

[(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] 2-methylpropanoate (PubChem CID 10578276) has the molecular formula C28H40O10 and a molecular weight of 536.62 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID10578276
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
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] 2-methylpropanoate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H](OC(=O)C(C)C)C[C@]3(CO3)[C@]2(C=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H40O10/c1-15(2)24(32)38-20-11-21-26(6,9-7-19-8-10-34-25(19)33)16(3)22(36-17(4)30)23(37-18(5)31)28(21,13-29)27(12-20)14-35-27/h13,15-16,19-23H,7-12,14H2,1-6H3/t16-,19+,20-,21-,22-,23+,26+,27+,28+/m1/s1
InChIKeyUFSRBHXEBQPFPO-HKOYEJMSSA-N
XLogP2.78
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.78
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] 2-methylpropanoate with MolForge

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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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 10578276) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is CC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H](OC(=O)C(C)C)C[C@]3(CO3)[C@]2(C=O)[C@H]1OC(C)=O.
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] 2-methylpropanoate?
The InChIKey is UFSRBHXEBQPFPO-HKOYEJMSSA-N. The full InChI is InChI=1S/C28H40O10/c1-15(2)24(32)38-20-11-21-26(6,9-7-19-8-10-34-25(19)33)16(3)22(36-17(4)30)23(37-18(5)31)28(21,13-29)27(12-20)14-35-27/h13,15-16,19-23H,7-12,14H2,1-6H3/t16-,19+,20-,21-,22-,23+,26+,27+,28+/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] 2-methylpropanoate?
[(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] 2-methylpropanoate has a molecular weight of 536.62 g/mol, XLogP of 2.78, 8 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] 2-methylpropanoate is sourced from PubChem (CID 10578276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).