(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol

C23H29NO4S — CID 140766180

IUPAC(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
SMILESC/C=C/c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)ccc1C
InChIInChI=1S/C23H29NO4S/c1-3-4-15-9-17(6-5-14(15)2)27-12-19-18-7-8-21(28-22(18)10-20(19)26)23-24-16(11-25)13-29-23/h3-6,9,13,18-22,25-26H,7-8,10-12H2,1-2H3/b4-3+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyVKIMSAUPKUVFII-OCKATJJUSA-N
MW415.56 g/mol
LogP4.27
Rot. Bonds6

About (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol

(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol (PubChem CID 140766180) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol.

Molecular Properties

Compound Name(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
PubChem CID140766180
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
SMILESC/C=C/c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)ccc1C
InChIInChI=1S/C23H29NO4S/c1-3-4-15-9-17(6-5-14(15)2)27-12-19-18-7-8-21(28-22(18)10-20(19)26)23-24-16(11-25)13-29-23/h3-6,9,13,18-22,25-26H,7-8,10-12H2,1-2H3/b4-3+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyVKIMSAUPKUVFII-OCKATJJUSA-N
XLogP4.27
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?
The IUPAC name of (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol (CID 140766180) is (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol.
What is the SMILES notation for (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?
The canonical SMILES for (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol is C/C=C/c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)ccc1C.
What is the InChIKey of (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?
The InChIKey is VKIMSAUPKUVFII-OCKATJJUSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-3-4-15-9-17(6-5-14(15)2)27-12-19-18-7-8-21(28-22(18)10-20(19)26)23-24-16(11-25)13-29-23/h3-6,9,13,18-22,25-26H,7-8,10-12H2,1-2H3/b4-3+/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?
(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol has a molecular weight of 415.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol is sourced from PubChem (CID 140766180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).