methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C18H26O7 — CID 146682677

IUPACmethyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O[C@@H](C)C(=O)OC)C1
InChIInChI=1S/C18H26O7/c1-11(16(19)21-2)23-13-9-12(17(20)22-3)10-14-15(13)25-18(24-14)7-5-4-6-8-18/h10-11,13-15H,4-9H2,1-3H3/t11-,13+,14+,15-/m0/s1
InChIKeyVZXNLAQKXHPNAA-MYPMTAMASA-N
MW354.40 g/mol
LogP1.88
Rot. Bonds4

About methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 146682677) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID146682677
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namemethyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O[C@@H](C)C(=O)OC)C1
InChIInChI=1S/C18H26O7/c1-11(16(19)21-2)23-13-9-12(17(20)22-3)10-14-15(13)25-18(24-14)7-5-4-6-8-18/h10-11,13-15H,4-9H2,1-3H3/t11-,13+,14+,15-/m0/s1
InChIKeyVZXNLAQKXHPNAA-MYPMTAMASA-N
XLogP1.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 146682677) is methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O[C@@H](C)C(=O)OC)C1.
What is the InChIKey of methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is VZXNLAQKXHPNAA-MYPMTAMASA-N. The full InChI is InChI=1S/C18H26O7/c1-11(16(19)21-2)23-13-9-12(17(20)22-3)10-14-15(13)25-18(24-14)7-5-4-6-8-18/h10-11,13-15H,4-9H2,1-3H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7R,7aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 146682677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).