(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol

C9H14O4 — CID 58635906

IUPAC(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)OC2[C@H](O1)C(CO)=C[C@@H]2O
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7+,8?/m0/s1
InChIKeyYGOFBNVQPCNJOH-KJFJCRTCSA-N
MW186.21 g/mol
LogP-0.20
Rot. Bonds1

About (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol

(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol (PubChem CID 58635906) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
PubChem CID58635906
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)OC2[C@H](O1)C(CO)=C[C@@H]2O
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7+,8?/m0/s1
InChIKeyYGOFBNVQPCNJOH-KJFJCRTCSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol (CID 58635906) is (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol is CC1(C)OC2[C@H](O1)C(CO)=C[C@@H]2O.
What is the InChIKey of (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
The InChIKey is YGOFBNVQPCNJOH-KJFJCRTCSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-7-5(4-10)3-6(11)8(7)13-9/h3,6-8,10-11H,4H2,1-2H3/t6-,7+,8?/m0/s1.
What are the key properties of (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol?
(3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol has a molecular weight of 186.21 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 58635906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).