[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate

C20H26O6 — CID 155032698

IUPAC[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
SMILESO=C(O[C@H]1COC(CCO)[C@H]2OC3(CCCCC3)OC21)c1ccccc1
InChIInChI=1S/C20H26O6/c21-12-9-15-17-18(26-20(25-17)10-5-2-6-11-20)16(13-23-15)24-19(22)14-7-3-1-4-8-14/h1,3-4,7-8,15-18,21H,2,5-6,9-13H2/t15?,16-,17+,18?/m0/s1
InChIKeyPRJNUCQNCCPBRX-JDEYZFBPSA-N
MW362.42 g/mol
LogP2.44
Rot. Bonds4

About [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate

[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate (PubChem CID 155032698) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate.

Molecular Properties

Compound Name[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
PubChem CID155032698
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
SMILESO=C(O[C@H]1COC(CCO)[C@H]2OC3(CCCCC3)OC21)c1ccccc1
InChIInChI=1S/C20H26O6/c21-12-9-15-17-18(26-20(25-17)10-5-2-6-11-20)16(13-23-15)24-19(22)14-7-3-1-4-8-14/h1,3-4,7-8,15-18,21H,2,5-6,9-13H2/t15?,16-,17+,18?/m0/s1
InChIKeyPRJNUCQNCCPBRX-JDEYZFBPSA-N
XLogP2.44
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
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CID 129438681
methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 171983555
[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate
CID 165344826
[(3aR,4S,6S)-4-[(1R)-1,2-dihydroxyethyl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
CID 118056742
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
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2-(3-benzyl-1,4-dioxaspiro[4.4]nonan-2-yl)ethanol
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[(1S,2R)-2-hydroxycycloheptyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate?
The IUPAC name of [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate (CID 155032698) is [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate.
What is the SMILES notation for [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate?
The canonical SMILES for [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate is O=C(O[C@H]1COC(CCO)[C@H]2OC3(CCCCC3)OC21)c1ccccc1.
What is the InChIKey of [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate?
The InChIKey is PRJNUCQNCCPBRX-JDEYZFBPSA-N. The full InChI is InChI=1S/C20H26O6/c21-12-9-15-17-18(26-20(25-17)10-5-2-6-11-20)16(13-23-15)24-19(22)14-7-3-1-4-8-14/h1,3-4,7-8,15-18,21H,2,5-6,9-13H2/t15?,16-,17+,18?/m0/s1.
What are the key properties of [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate?
[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate has a molecular weight of 362.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate is sourced from PubChem (CID 155032698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).