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

C29H42O7 — CID 25425895

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

(3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 25425895) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

• Compound Name: (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
• PubChem CID: 25425895
• Molecular Formula: C29H42O7
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.29
• IUPAC Name: (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
• SMILES: CCCCOc1ccc(CO[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3O[C@@H]2[C@@H]2COC3(CCCCC3)O2)cc1
• InChI: InChI=1S/C29H42O7/c1-2-3-18-30-22-12-10-21(11-13-22)19-31-25-24(23-20-32-28(34-23)14-6-4-7-15-28)33-27-26(25)35-29(36-27)16-8-5-9-17-29/h10-13,23-27H,2-9,14-20H2,1H3/t23-,24+,25-,26+,27+/m0/s1
• InChIKey: JAJFVZGROBYHIY-XQDVFQCSSA-N
• XLogP: 5.63
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 25425895) is (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

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

The canonical SMILES for (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is CCCCOc1ccc(CO[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3O[C@@H]2[C@@H]2COC3(CCCCC3)O2)cc1.

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

The InChIKey is JAJFVZGROBYHIY-XQDVFQCSSA-N. The full InChI is InChI=1S/C29H42O7/c1-2-3-18-30-22-12-10-21(11-13-22)19-31-25-24(23-20-32-28(34-23)14-6-4-7-15-28)33-27-26(25)35-29(36-27)16-8-5-9-17-29/h10-13,23-27H,2-9,14-20H2,1H3/t23-,24+,25-,26+,27+/m0/s1.

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

(3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 502.65 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 25425895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).