(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol

C17H28O4 — CID 139114403

IUPAC(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol
SMILESC=C[C@@H]1[C@@H]2CC[C@@]1(CO)[C@@H](O)[C@]21CC[C@@H](C(C)(C)O)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-4-10-11-5-7-16(10,9-18)14(20)17(11)8-6-12(13(17)19)15(2,3)21/h4,10-14,18-21H,1,5-9H2,2-3H3/t10-,11+,12-,13+,14-,16+,17-/m1/s1
InChIKeyZUIFBDZKSSSRGJ-XHZXGTLWSA-N
MW296.41 g/mol
LogP1.08
Rot. Bonds3

About (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol

(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol (PubChem CID 139114403) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol.

Molecular Properties

Compound Name(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol
PubChem CID139114403
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol
SMILESC=C[C@@H]1[C@@H]2CC[C@@]1(CO)[C@@H](O)[C@]21CC[C@@H](C(C)(C)O)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-4-10-11-5-7-16(10,9-18)14(20)17(11)8-6-12(13(17)19)15(2,3)21/h4,10-14,18-21H,1,5-9H2,2-3H3/t10-,11+,12-,13+,14-,16+,17-/m1/s1
InChIKeyZUIFBDZKSSSRGJ-XHZXGTLWSA-N
XLogP1.08
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101481945
2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
CID 102429819
(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
CID 14589060
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
CID 98105517
5-[8a-(hydroxymethyl)-5-methyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 557141
(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 162921211
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(1S,2R,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10490251
1-(2-chloropropan-2-yl)-2-prop-2-enylcyclopentan-1-ol
CID 153378510

Frequently Asked Questions

What is the IUPAC name of (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol?
The IUPAC name of (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol (CID 139114403) is (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol.
What is the SMILES notation for (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol?
The canonical SMILES for (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol is C=C[C@@H]1[C@@H]2CC[C@@]1(CO)[C@@H](O)[C@]21CC[C@@H](C(C)(C)O)[C@@H]1O.
What is the InChIKey of (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol?
The InChIKey is ZUIFBDZKSSSRGJ-XHZXGTLWSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-10-11-5-7-16(10,9-18)14(20)17(11)8-6-12(13(17)19)15(2,3)21/h4,10-14,18-21H,1,5-9H2,2-3H3/t10-,11+,12-,13+,14-,16+,17-/m1/s1.
What are the key properties of (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol?
(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol has a molecular weight of 296.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol is sourced from PubChem (CID 139114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).