(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

C17H22O4 — CID 46210993

IUPAC(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@H]1[C@H]2OC(=O)[C@H](C)[C@H](O2)[C@@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C17H22O4/c1-10-14(19-9-13-7-5-4-6-8-13)12(3)17-20-15(10)11(2)16(18)21-17/h4-8,10-12,14-15,17H,9H2,1-3H3/t10-,11+,12+,14+,15+,17+/m0/s1
InChIKeyNSSMCWKHEVNBGE-DTAYAQGKSA-N
MW290.36 g/mol
LogP2.76
Rot. Bonds3

About (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 46210993) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID46210993
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@H]1[C@H]2OC(=O)[C@H](C)[C@H](O2)[C@@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C17H22O4/c1-10-14(19-9-13-7-5-4-6-8-13)12(3)17-20-15(10)11(2)16(18)21-17/h4-8,10-12,14-15,17H,9H2,1-3H3/t10-,11+,12+,14+,15+,17+/m0/s1
InChIKeyNSSMCWKHEVNBGE-DTAYAQGKSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 101074774
(1R,2R,3S,4S,5R,6S)-2,4-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 10869085
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
CID 134936663
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
CID 158721610
(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 122395977
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (CID 46210993) is (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is C[C@H]1[C@H]2OC(=O)[C@H](C)[C@H](O2)[C@@H](C)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is NSSMCWKHEVNBGE-DTAYAQGKSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-14(19-9-13-7-5-4-6-8-13)12(3)17-20-15(10)11(2)16(18)21-17/h4-8,10-12,14-15,17H,9H2,1-3H3/t10-,11+,12+,14+,15+,17+/m0/s1.
What are the key properties of (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 290.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 46210993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).