(3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

C9H14O5 — CID 58957404

IUPAC(3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)OC2[C@@H](COC(=O)[C@@]2(C)O)O1
InChIInChI=1S/C9H14O5/c1-8(2)13-5-4-12-7(10)9(3,11)6(5)14-8/h5-6,11H,4H2,1-3H3/t5-,6?,9+/m1/s1
InChIKeyLSSZLMQXDDXJDX-NCUFMZKJSA-N
MW202.21 g/mol
LogP-0.19
Rot. Bonds

About (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 58957404) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID58957404
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)OC2[C@@H](COC(=O)[C@@]2(C)O)O1
InChIInChI=1S/C9H14O5/c1-8(2)13-5-4-12-7(10)9(3,11)6(5)14-8/h5-6,11H,4H2,1-3H3/t5-,6?,9+/m1/s1
InChIKeyLSSZLMQXDDXJDX-NCUFMZKJSA-N
XLogP-0.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one (CID 58957404) is (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)OC2[C@@H](COC(=O)[C@@]2(C)O)O1.
What is the InChIKey of (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is LSSZLMQXDDXJDX-NCUFMZKJSA-N. The full InChI is InChI=1S/C9H14O5/c1-8(2)13-5-4-12-7(10)9(3,11)6(5)14-8/h5-6,11H,4H2,1-3H3/t5-,6?,9+/m1/s1.
What are the key properties of (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 202.21 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 58957404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).