(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol

C17H22O4 — CID 59680938

IUPAC(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@H]3CC3(COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H22O4/c1-16(2)20-14-13(18)12-8-17(12,15(14)21-16)10-19-9-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13+,14+,15+,17?/m1/s1
InChIKeyJBKUESGTXDZTBE-GWTPXXFDSA-N
MW290.36 g/mol
LogP2.10
Rot. Bonds4

About (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol

(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol (PubChem CID 59680938) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol.

Molecular Properties

Compound Name(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
PubChem CID59680938
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@H]3CC3(COCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H22O4/c1-16(2)20-14-13(18)12-8-17(12,15(14)21-16)10-19-9-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13+,14+,15+,17?/m1/s1
InChIKeyJBKUESGTXDZTBE-GWTPXXFDSA-N
XLogP2.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
2-chloro-9-[(1R,2R,5R,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-methylpurine
CID 58680076
4-amino-1-(phenylmethoxymethyl)bicyclo[3.1.0]hexan-2-ol
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[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(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
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 101336247
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The IUPAC name of (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol (CID 59680938) is (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol.
What is the SMILES notation for (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The canonical SMILES for (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol is CC1(C)O[C@H]2[C@@H](O)[C@H]3CC3(COCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The InChIKey is JBKUESGTXDZTBE-GWTPXXFDSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2)20-14-13(18)12-8-17(12,15(14)21-16)10-19-9-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13+,14+,15+,17?/m1/s1.
What are the key properties of (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol has a molecular weight of 290.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol is sourced from PubChem (CID 59680938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).