(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol

C25H30O6 — CID 67541080

IUPAC(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol
SMILESC=CCOCC1[C@]2(O)O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@]12O
InChIInChI=1S/C25H30O6/c1-3-14-28-17-21-24(26)23(30-16-20-12-8-5-9-13-20)22(18(2)31-25(21,24)27)29-15-19-10-6-4-7-11-19/h3-13,18,21-23,26-27H,1,14-17H2,2H3/t18-,21?,22-,23+,24+,25-/m0/s1
InChIKeyRSZDUCGGMRMAFN-ZHPAMOFISA-N
MW426.51 g/mol
LogP2.83
Rot. Bonds10

About (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol

(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol (PubChem CID 67541080) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol
PubChem CID67541080
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol
SMILESC=CCOCC1[C@]2(O)O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@]12O
InChIInChI=1S/C25H30O6/c1-3-14-28-17-21-24(26)23(30-16-20-12-8-5-9-13-20)22(18(2)31-25(21,24)27)29-15-19-10-6-4-7-11-19/h3-13,18,21-23,26-27H,1,14-17H2,2H3/t18-,21?,22-,23+,24+,25-/m0/s1
InChIKeyRSZDUCGGMRMAFN-ZHPAMOFISA-N
XLogP2.83
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
(1R,2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)cyclohexane-1,2-diol
CID 101166446
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
CID 3257099
CID 3257099

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol?
The IUPAC name of (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol (CID 67541080) is (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol.
What is the SMILES notation for (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol?
The canonical SMILES for (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol is C=CCOCC1[C@]2(O)O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@]12O.
What is the InChIKey of (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol?
The InChIKey is RSZDUCGGMRMAFN-ZHPAMOFISA-N. The full InChI is InChI=1S/C25H30O6/c1-3-14-28-17-21-24(26)23(30-16-20-12-8-5-9-13-20)22(18(2)31-25(21,24)27)29-15-19-10-6-4-7-11-19/h3-13,18,21-23,26-27H,1,14-17H2,2H3/t18-,21?,22-,23+,24+,25-/m0/s1.
What are the key properties of (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol?
(1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol has a molecular weight of 426.51 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R)-3-methyl-4,5-bis(phenylmethoxy)-7-(prop-2-enoxymethyl)-2-oxabicyclo[4.1.0]heptane-1,6-diol is sourced from PubChem (CID 67541080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).