[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol

C15H28O4 — CID 134974883

IUPAC[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol
SMILESCCCCC12CCCC(OC(C)(C)C)(O[C@H]1CO)O2
InChIInChI=1S/C15H28O4/c1-5-6-8-14-9-7-10-15(19-14,17-12(14)11-16)18-13(2,3)4/h12,16H,5-11H2,1-4H3/t12-,14?,15?/m0/s1
InChIKeyNUUUKSWDLDUBNI-GRTSSRMGSA-N
MW272.38 g/mol
LogP2.98
Rot. Bonds5

About [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol

[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol (PubChem CID 134974883) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol.

Molecular Properties

Compound Name[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol
PubChem CID134974883
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol
SMILESCCCCC12CCCC(OC(C)(C)C)(O[C@H]1CO)O2
InChIInChI=1S/C15H28O4/c1-5-6-8-14-9-7-10-15(19-14,17-12(14)11-16)18-13(2,3)4/h12,16H,5-11H2,1-4H3/t12-,14?,15?/m0/s1
InChIKeyNUUUKSWDLDUBNI-GRTSSRMGSA-N
XLogP2.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol with MolForge

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Related Compounds

(1R)-1-[(1R,5R,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]ethanol
CID 11693974
Okaspirodiol
CID 16086659
1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside
CID 85225480
5-Hydroxymethyl-7-isopropoxy-6-oxa-bicyclo[3.2.2]nonane-1,8,9-triol
CID 24752824
12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl))-3-O-methyl-D-galactopyranose
CID 139591154
Caryophyllan
CID 139583797
(2S,3R,4S,5S,6S)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]oxane-2,3,4,5-tetrol
CID 57147822
(3R,4S,5R)-3-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxane-3,4,5-triol
CID 90857116
(2S,3R,4S,5S,6S)-6-[[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-hydroxymethyl]oxane-2,3,4,5-tetrol
CID 90951205
3-d-Galactopyranosyl-d-fructo-furanose
CID 129720455
(1R,2R,5S,7R)-7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 10910022
(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 10925557

Frequently Asked Questions

What is the IUPAC name of [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol?
The IUPAC name of [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol (CID 134974883) is [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol.
What is the SMILES notation for [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol?
The canonical SMILES for [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol is CCCCC12CCCC(OC(C)(C)C)(O[C@H]1CO)O2.
What is the InChIKey of [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol?
The InChIKey is NUUUKSWDLDUBNI-GRTSSRMGSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-6-8-14-9-7-10-15(19-14,17-12(14)11-16)18-13(2,3)4/h12,16H,5-11H2,1-4H3/t12-,14?,15?/m0/s1.
What are the key properties of [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol?
[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol has a molecular weight of 272.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol is sourced from PubChem (CID 134974883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).