1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one

C16H26O6 — CID 11001542

IUPAC1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CC(O)C3CCCCC3)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H26O6/c1-16(2)21-14-12(19)13(20-15(14)22-16)11(18)8-10(17)9-6-4-3-5-7-9/h9-10,12-15,17,19H,3-8H2,1-2H3/t10?,12-,13+,14+,15+/m0/s1
InChIKeyMSTRYRXGEKRVMY-GIPIHTCXSA-N
MW314.38 g/mol
LogP1.12
Rot. Bonds4

About 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one

1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one (PubChem CID 11001542) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one
PubChem CID11001542
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one
SMILESCC1(C)O[C@H]2O[C@H](C(=O)CC(O)C3CCCCC3)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H26O6/c1-16(2)21-14-12(19)13(20-15(14)22-16)11(18)8-10(17)9-6-4-3-5-7-9/h9-10,12-15,17,19H,3-8H2,1-2H3/t10?,12-,13+,14+,15+/m0/s1
InChIKeyMSTRYRXGEKRVMY-GIPIHTCXSA-N
XLogP1.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one with MolForge

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Related Compounds

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(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
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(3R)-3-[(3aR,5S,6S,6aR)-6-acetyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3,5-dihydroxyhexane-2,4-dione
CID 91243616
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(2S,3R,4S,8S,9R,10S)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-1-ium-4-yl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,7,8-trihydroxy-2,7,10-trimethyl-3,9-di(propan-2-yloxy)undecan-5-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one (CID 11001542) is 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one is CC1(C)O[C@H]2O[C@H](C(=O)CC(O)C3CCCCC3)[C@H](O)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one?
The InChIKey is MSTRYRXGEKRVMY-GIPIHTCXSA-N. The full InChI is InChI=1S/C16H26O6/c1-16(2)21-14-12(19)13(20-15(14)22-16)11(18)8-10(17)9-6-4-3-5-7-9/h9-10,12-15,17,19H,3-8H2,1-2H3/t10?,12-,13+,14+,15+/m0/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one?
1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one has a molecular weight of 314.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropan-1-one is sourced from PubChem (CID 11001542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).