1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol

C11H20O4 — CID 146396742

IUPAC1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol
SMILESCC(O)OC[C@@H]1O[C@@H]2[C@H](C)[C@H]1OC[C@@H]2C
InChIInChI=1S/C11H20O4/c1-6-4-14-11-7(2)10(6)15-9(11)5-13-8(3)12/h6-12H,4-5H2,1-3H3/t6-,7-,8?,9-,10-,11+/m0/s1
InChIKeyWSQQYDUAEWBBPS-ZKRNKITMSA-N
MW216.28 g/mol
LogP0.78
Rot. Bonds3

About 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol

1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol (PubChem CID 146396742) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol.

Molecular Properties

Compound Name1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol
PubChem CID146396742
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol
SMILESCC(O)OC[C@@H]1O[C@@H]2[C@H](C)[C@H]1OC[C@@H]2C
InChIInChI=1S/C11H20O4/c1-6-4-14-11-7(2)10(6)15-9(11)5-13-8(3)12/h6-12H,4-5H2,1-3H3/t6-,7-,8?,9-,10-,11+/m0/s1
InChIKeyWSQQYDUAEWBBPS-ZKRNKITMSA-N
XLogP0.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol with MolForge

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Related Compounds

(2R,3R)-4-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxolane
CID 159866983
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CID 22082039
(3S,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 168912924
(3S,3aR,6R,6aS)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59997534
(3S,3aR,6S,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;bis((3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(3R,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3R,3aS,6R,6aS)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;methane
CID 161227566
1-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 68624351
(2R,4S,5R)-6-ethyl-3,5-dimethyl-4-propan-2-yloxyoxan-2-ol
CID 126764279
(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tri(propan-2-yloxy)-6-(propan-2-yloxymethyl)oxan-2-ol
CID 70613731
(3S,3aR,6S,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 59170536
(3R,3aS,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 59488082
(4S,4aR,8R,8aR)-4,8-bis(propan-2-yloxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 129155573
1-[[(2S,3S,4R)-4-(1-hydroxy-2-methoxyethoxy)-3-methyloxolan-2-yl]methoxy]-2-methoxyethanol
CID 166083245

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol?
The IUPAC name of 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol (CID 146396742) is 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol.
What is the SMILES notation for 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol?
The canonical SMILES for 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol is CC(O)OC[C@@H]1O[C@@H]2[C@H](C)[C@H]1OC[C@@H]2C.
What is the InChIKey of 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol?
The InChIKey is WSQQYDUAEWBBPS-ZKRNKITMSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-4-14-11-7(2)10(6)15-9(11)5-13-8(3)12/h6-12H,4-5H2,1-3H3/t6-,7-,8?,9-,10-,11+/m0/s1.
What are the key properties of 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol?
1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol has a molecular weight of 216.28 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]methoxy]ethanol is sourced from PubChem (CID 146396742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).