(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane

C17H22O5 — CID 11023166

IUPAC(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
SMILESCO[C@@H]1[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C17H22O5/c1-17(2)21-15-12(19-9-10-7-5-4-6-8-10)11(18-3)13-14(20-13)16(15)22-17/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14+,15-,16+/m1/s1
InChIKeyZZHASLDNVLVIDV-GWNLFYIMSA-N
MW306.36 g/mol
LogP1.89
Rot. Bonds4

About (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane

(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane (PubChem CID 11023166) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane.

Molecular Properties

Compound Name(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
PubChem CID11023166
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
SMILESCO[C@@H]1[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C17H22O5/c1-17(2)21-15-12(19-9-10-7-5-4-6-8-10)11(18-3)13-14(20-13)16(15)22-17/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14+,15-,16+/m1/s1
InChIKeyZZHASLDNVLVIDV-GWNLFYIMSA-N
XLogP1.89
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane with MolForge

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Related Compounds

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CID 14653888
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
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CID 10715972
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(3aR,4S,7R,7aS)-4-(iodomethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 122233267
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
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CID 101127715
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
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(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane?
The IUPAC name of (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane (CID 11023166) is (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane.
What is the SMILES notation for (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane?
The canonical SMILES for (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane is CO[C@@H]1[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane?
The InChIKey is ZZHASLDNVLVIDV-GWNLFYIMSA-N. The full InChI is InChI=1S/C17H22O5/c1-17(2)21-15-12(19-9-10-7-5-4-6-8-10)11(18-3)13-14(20-13)16(15)22-17/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14+,15-,16+/m1/s1.
What are the key properties of (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane?
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane has a molecular weight of 306.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane is sourced from PubChem (CID 11023166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).