(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol

C10H16O3 — CID 134716707

IUPAC(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILESC[C@H]1CC[C@@H]2C(CO)=CO[C@@H](O)[C@@H]21
InChIInChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1
InChIKeyHNINLNSOSQUTPL-JZKKDOLYSA-N
MW184.23 g/mol
LogP0.87
Rot. Bonds1

About (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol

(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (PubChem CID 134716707) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol.

Molecular Properties

Compound Name(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
PubChem CID134716707
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILESC[C@H]1CC[C@@H]2C(CO)=CO[C@@H](O)[C@@H]21
InChIInChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1
InChIKeyHNINLNSOSQUTPL-JZKKDOLYSA-N
XLogP0.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The IUPAC name of (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (CID 134716707) is (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol.
What is the SMILES notation for (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The canonical SMILES for (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol is C[C@H]1CC[C@@H]2C(CO)=CO[C@@H](O)[C@@H]21.
What is the InChIKey of (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
The InChIKey is HNINLNSOSQUTPL-JZKKDOLYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1.
What are the key properties of (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol?
(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol has a molecular weight of 184.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol is sourced from PubChem (CID 134716707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).