(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol

C21H30O7 — CID 162408764

IUPAC(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
SMILESCO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@@H](O2)[C@@H](O)[C@H](OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C21H30O7/c1-14-17-18(16(22)19(26-14)25-13-15-9-5-4-6-10-15)28-21(24-3)12-8-7-11-20(21,23-2)27-17/h4-6,9-10,14,16-19,22H,7-8,11-13H2,1-3H3/t14-,16+,17-,18-,19+,20+,21-/m0/s1
InChIKeyYMSSBQLSIKQPGA-GUKHHJRNSA-N
MW394.46 g/mol
LogP2.35
Rot. Bonds5

About (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol

(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol (PubChem CID 162408764) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol.

Molecular Properties

Compound Name(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
PubChem CID162408764
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
SMILESCO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@@H](O2)[C@@H](O)[C@H](OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C21H30O7/c1-14-17-18(16(22)19(26-14)25-13-15-9-5-4-6-10-15)28-21(24-3)12-8-7-11-20(21,23-2)27-17/h4-6,9-10,14,16-19,22H,7-8,11-13H2,1-3H3/t14-,16+,17-,18-,19+,20+,21-/m0/s1
InChIKeyYMSSBQLSIKQPGA-GUKHHJRNSA-N
XLogP2.35
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol with MolForge

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Related Compounds

(1R,3S,4S,7R,8S,10R)-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecane-6,7-diol
CID 10590599
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2R,3R,4R,5S,6S)-3-fluoro-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-ol
CID 14052144
[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 16750891
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
The IUPAC name of (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol (CID 162408764) is (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol.
What is the SMILES notation for (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
The canonical SMILES for (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol is CO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@@H](O2)[C@@H](O)[C@H](OCc2ccccc2)O[C@H]1C.
What is the InChIKey of (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
The InChIKey is YMSSBQLSIKQPGA-GUKHHJRNSA-N. The full InChI is InChI=1S/C21H30O7/c1-14-17-18(16(22)19(26-14)25-13-15-9-5-4-6-10-15)28-21(24-3)12-8-7-11-20(21,23-2)27-17/h4-6,9-10,14,16-19,22H,7-8,11-13H2,1-3H3/t14-,16+,17-,18-,19+,20+,21-/m0/s1.
What are the key properties of (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol has a molecular weight of 394.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol is sourced from PubChem (CID 162408764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).