(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane

C16H20O5 — CID 101127715

IUPAC(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
SMILESCC1(C)O[C@H]2OC[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H20O5/c1-16(2)20-14-13-12(19-13)11(9-18-15(14)21-16)17-8-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyOLAWYHSMPDTSAN-GZBLMMOJSA-N
MW292.33 g/mol
LogP1.85
Rot. Bonds3

About (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane

(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane (PubChem CID 101127715) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane.

Molecular Properties

Compound Name(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
PubChem CID101127715
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
SMILESCC1(C)O[C@H]2OC[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]3[C@H]2O1
InChIInChI=1S/C16H20O5/c1-16(2)20-14-13-12(19-13)11(9-18-15(14)21-16)17-8-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyOLAWYHSMPDTSAN-GZBLMMOJSA-N
XLogP1.85
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 102341059
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CID 11220088
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
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CID 59491267
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CID 70841952
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CID 71094798
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
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CID 15567135
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane?
The IUPAC name of (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane (CID 101127715) is (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane.
What is the SMILES notation for (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane?
The canonical SMILES for (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane is CC1(C)O[C@H]2OC[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane?
The InChIKey is OLAWYHSMPDTSAN-GZBLMMOJSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2)20-14-13-12(19-13)11(9-18-15(14)21-16)17-8-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane?
(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane has a molecular weight of 292.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane is sourced from PubChem (CID 101127715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).