(5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

C18H24O4S — CID 10759322

IUPAC(5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCC(O)CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C18H24O4S/c1-10-6-13-15(14(10)9-23-8-12(20)7-19)11(2)18(4-5-18)17(3,22)16(13)21/h6,12,19-20,22H,4-5,7-9H2,1-3H3/t12?,17-/m0/s1
InChIKeyLKOZTMOAUGQOSU-TYJDENFWSA-N
MW336.45 g/mol
LogP1.76
Rot. Bonds5

About (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

(5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 10759322) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID10759322
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name(5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCC(O)CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C18H24O4S/c1-10-6-13-15(14(10)9-23-8-12(20)7-19)11(2)18(4-5-18)17(3,22)16(13)21/h6,12,19-20,22H,4-5,7-9H2,1-3H3/t12?,17-/m0/s1
InChIKeyLKOZTMOAUGQOSU-TYJDENFWSA-N
XLogP1.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one (CID 10759322) is (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CSCC(O)CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is LKOZTMOAUGQOSU-TYJDENFWSA-N. The full InChI is InChI=1S/C18H24O4S/c1-10-6-13-15(14(10)9-23-8-12(20)7-19)11(2)18(4-5-18)17(3,22)16(13)21/h6,12,19-20,22H,4-5,7-9H2,1-3H3/t12?,17-/m0/s1.
What are the key properties of (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 336.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-1'-(2,3-dihydroxypropylsulfanylmethyl)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 10759322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).