[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

C15H20O6 — CID 13009662

IUPAC[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESCOc1ccc(CO[C@H]2[C@H]3OC[C@]2(CO)OC3OC)cc1
InChIInChI=1S/C15H20O6/c1-17-11-5-3-10(4-6-11)7-19-13-12-14(18-2)21-15(13,8-16)9-20-12/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13+,14?,15+/m1/s1
InChIKeyHRNUOXVPNRAGQB-VPHRMDQISA-N
MW296.32 g/mol
LogP0.71
Rot. Bonds6

About [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (PubChem CID 13009662) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
PubChem CID13009662
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESCOc1ccc(CO[C@H]2[C@H]3OC[C@]2(CO)OC3OC)cc1
InChIInChI=1S/C15H20O6/c1-17-11-5-3-10(4-6-11)7-19-13-12-14(18-2)21-15(13,8-16)9-20-12/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13+,14?,15+/m1/s1
InChIKeyHRNUOXVPNRAGQB-VPHRMDQISA-N
XLogP0.71
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 59895841
(1S,3S,4S,7S)-7-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methoxymethyl]-3-naphthalen-1-yl-2,5-dioxabicyclo[2.2.1]heptane
CID 10929334
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
[(1S,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 101103543
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(2R,5R)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-5-methyloxolan-2-yl]methanol
CID 53465513
N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide
CID 10745720
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The IUPAC name of [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (CID 13009662) is [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.
What is the SMILES notation for [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The canonical SMILES for [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is COc1ccc(CO[C@H]2[C@H]3OC[C@]2(CO)OC3OC)cc1.
What is the InChIKey of [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The InChIKey is HRNUOXVPNRAGQB-VPHRMDQISA-N. The full InChI is InChI=1S/C15H20O6/c1-17-11-5-3-10(4-6-11)7-19-13-12-14(18-2)21-15(13,8-16)9-20-12/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13+,14?,15+/m1/s1.
What are the key properties of [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol has a molecular weight of 296.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is sourced from PubChem (CID 13009662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).