(3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C30H39NO9 — CID 102370811

IUPAC(3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCOc1ccc([C@H]2ON([C@@H]3O[C@H]([C@@H]4COC5(CCCCC5)O4)[C@@H]4OC5(CCCCC5)O[C@@H]43)[C@@H]3C(=O)OC[C@H]23)cc1
InChIInChI=1S/C30H39NO9/c1-33-19-10-8-18(9-11-19)23-20-16-34-28(32)22(20)31(40-23)27-26-25(38-30(39-26)14-6-3-7-15-30)24(36-27)21-17-35-29(37-21)12-4-2-5-13-29/h8-11,20-27H,2-7,12-17H2,1H3/t20-,21-,22-,23+,24+,25-,26-,27+/m0/s1
InChIKeyADZBMUOQUCCEST-UXTDOALWSA-N
MW557.64 g/mol
LogP3.77
Rot. Bonds4

About (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 102370811) has the molecular formula C30H39NO9 and a molecular weight of 557.64 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID102370811
Molecular FormulaC30H39NO9
Molecular Weight557.64 g/mol
Exact Mass557.26
IUPAC Name(3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCOc1ccc([C@H]2ON([C@@H]3O[C@H]([C@@H]4COC5(CCCCC5)O4)[C@@H]4OC5(CCCCC5)O[C@@H]43)[C@@H]3C(=O)OC[C@H]23)cc1
InChIInChI=1S/C30H39NO9/c1-33-19-10-8-18(9-11-19)23-20-16-34-28(32)22(20)31(40-23)27-26-25(38-30(39-26)14-6-3-7-15-30)24(36-27)21-17-35-29(37-21)12-4-2-5-13-29/h8-11,20-27H,2-7,12-17H2,1H3/t20-,21-,22-,23+,24+,25-,26-,27+/m0/s1
InChIKeyADZBMUOQUCCEST-UXTDOALWSA-N
XLogP3.77
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-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-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 102370811) is (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is COc1ccc([C@H]2ON([C@@H]3O[C@H]([C@@H]4COC5(CCCCC5)O4)[C@@H]4OC5(CCCCC5)O[C@@H]43)[C@@H]3C(=O)OC[C@H]23)cc1.
What is the InChIKey of (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is ADZBMUOQUCCEST-UXTDOALWSA-N. The full InChI is InChI=1S/C30H39NO9/c1-33-19-10-8-18(9-11-19)23-20-16-34-28(32)22(20)31(40-23)27-26-25(38-30(39-26)14-6-3-7-15-30)24(36-27)21-17-35-29(37-21)12-4-2-5-13-29/h8-11,20-27H,2-7,12-17H2,1H3/t20-,21-,22-,23+,24+,25-,26-,27+/m0/s1.
What are the key properties of (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 557.64 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-[(3aS,4R,6R,6aS)-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-(4-methoxyphenyl)-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 102370811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).