(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol

C21H40O6 — CID 67821016

IUPAC(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
SMILESCCCCCCCCCOC(CC)O[C@H]1O[C@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H40O6/c1-6-8-9-10-11-12-13-14-23-16(7-2)24-20-19-18(17(25-20)15(3)22)26-21(4,5)27-19/h15-20,22H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20+/m1/s1
InChIKeyKJSOLEHTMLEMCN-CWOXYDIHSA-N
MW388.55 g/mol
LogP4.13
Rot. Bonds13

About (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol

(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol (PubChem CID 67821016) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
PubChem CID67821016
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
SMILESCCCCCCCCCOC(CC)O[C@H]1O[C@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H40O6/c1-6-8-9-10-11-12-13-14-23-16(7-2)24-20-19-18(17(25-20)15(3)22)26-21(4,5)27-19/h15-20,22H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20+/m1/s1
InChIKeyKJSOLEHTMLEMCN-CWOXYDIHSA-N
XLogP4.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol with MolForge

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Related Compounds

(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol
CID 67820873
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
CID 101014976
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 102062375
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507
[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate
CID 172641810
1-(1-propoxypropoxy)hexane
CID 89482622
1-(1-hexadecoxypropoxy)propan-1-ol
CID 21317072
(1R)-1-[(4R,5R)-5-[(1R)-1,2-di(tetradecoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11227327
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
1-heptacontoxyethanol
CID 169098461
N-[(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]heptan-1-amine
CID 18655991

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol?
The IUPAC name of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol (CID 67821016) is (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol?
The canonical SMILES for (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol is CCCCCCCCCOC(CC)O[C@H]1O[C@H]([C@@H](C)O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol?
The InChIKey is KJSOLEHTMLEMCN-CWOXYDIHSA-N. The full InChI is InChI=1S/C21H40O6/c1-6-8-9-10-11-12-13-14-23-16(7-2)24-20-19-18(17(25-20)15(3)22)26-21(4,5)27-19/h15-20,22H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol?
(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol has a molecular weight of 388.55 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol is sourced from PubChem (CID 67821016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).