(3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C29H37NO8 — CID 102247442

IUPAC(3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@@H]2[C@@H](c3ccccc3)ON([C@@H]3O[C@@H]([C@@H]4COC5(CCCCC5)O4)[C@H]4OC5(CCCCC5)O[C@H]43)[C@H]12
InChIInChI=1S/C29H37NO8/c31-27-21-19(16-32-27)22(18-10-4-1-5-11-18)38-30(21)26-25-24(36-29(37-25)14-8-3-9-15-29)23(34-26)20-17-33-28(35-20)12-6-2-7-13-28/h1,4-5,10-11,19-26H,2-3,6-9,12-17H2/t19-,20-,21-,22+,23-,24+,25+,26+/m0/s1
InChIKeyZKDSHMIFKVBJPL-DUYGAUDOSA-N
MW527.61 g/mol
LogP3.76
Rot. Bonds3

About (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 102247442) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID102247442
Molecular FormulaC29H37NO8
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Name(3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESO=C1OC[C@@H]2[C@@H](c3ccccc3)ON([C@@H]3O[C@@H]([C@@H]4COC5(CCCCC5)O4)[C@H]4OC5(CCCCC5)O[C@H]43)[C@H]12
InChIInChI=1S/C29H37NO8/c31-27-21-19(16-32-27)22(18-10-4-1-5-11-18)38-30(21)26-25-24(36-29(37-25)14-8-3-9-15-29)23(34-26)20-17-33-28(35-20)12-6-2-7-13-28/h1,4-5,10-11,19-26H,2-3,6-9,12-17H2/t19-,20-,21-,22+,23-,24+,25+,26+/m0/s1
InChIKeyZKDSHMIFKVBJPL-DUYGAUDOSA-N
XLogP3.76
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 102247442) is (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is O=C1OC[C@@H]2[C@@H](c3ccccc3)ON([C@@H]3O[C@@H]([C@@H]4COC5(CCCCC5)O4)[C@H]4OC5(CCCCC5)O[C@H]43)[C@H]12.
What is the InChIKey of (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is ZKDSHMIFKVBJPL-DUYGAUDOSA-N. The full InChI is InChI=1S/C29H37NO8/c31-27-21-19(16-32-27)22(18-10-4-1-5-11-18)38-30(21)26-25-24(36-29(37-25)14-8-3-9-15-29)23(34-26)20-17-33-28(35-20)12-6-2-7-13-28/h1,4-5,10-11,19-26H,2-3,6-9,12-17H2/t19-,20-,21-,22+,23-,24+,25+,26+/m0/s1.
What are the key properties of (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 527.61 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-[(3aR,4R,6S,6aR)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 102247442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).