(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C27H38O7 — CID 92509162

About (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 92509162) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

• Compound Name: (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
• PubChem CID: 92509162
• Molecular Formula: C27H38O7
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.26
• IUPAC Name: (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
• SMILES: CCOc1ccc(CO[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@@H]32)cc1
• InChI: InChI=1S/C27H38O7/c1-2-28-20-11-9-19(10-12-20)17-29-23-22(21-18-30-26(32-21)13-5-3-6-14-26)31-25-24(23)33-27(34-25)15-7-4-8-16-27/h9-12,21-25H,2-8,13-18H2,1H3/t21-,22-,23+,24+,25+/m0/s1
• InChIKey: XUIUVPHHFKBKNF-UBCNIHEASA-N
• XLogP: 4.85
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?

The IUPAC name of (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 92509162) is (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

What is the SMILES notation for (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?

The canonical SMILES for (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is CCOc1ccc(CO[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@@H]32)cc1.

What is the InChIKey of (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?

The InChIKey is XUIUVPHHFKBKNF-UBCNIHEASA-N. The full InChI is InChI=1S/C27H38O7/c1-2-28-20-11-9-19(10-12-20)17-29-23-22(21-18-30-26(32-21)13-5-3-6-14-26)31-25-24(23)33-27(34-25)15-7-4-8-16-27/h9-12,21-25H,2-8,13-18H2,1H3/t21-,22-,23+,24+,25+/m0/s1.

What are the key properties of (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?

(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 474.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 92509162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).