(3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

C22H30O7 — CID 11452510

IUPAC(3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](C[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3C(=O)O2)O1
InChIInChI=1S/C22H30O7/c1-21(2)26-16(18(28-21)13-24-12-14-8-6-5-7-9-14)10-15-11-17-19(20(23)25-15)29-22(3,4)27-17/h5-9,15-19H,10-13H2,1-4H3/t15-,16+,17+,18+,19+/m1/s1
InChIKeyPIPHBQQHUVPYHE-BCYZHJNNSA-N
MW406.48 g/mol
LogP2.95
Rot. Bonds6

About (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one

(3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 11452510) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID11452510
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](C[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3C(=O)O2)O1
InChIInChI=1S/C22H30O7/c1-21(2)26-16(18(28-21)13-24-12-14-8-6-5-7-9-14)10-15-11-17-19(20(23)25-15)29-22(3,4)27-17/h5-9,15-19H,10-13H2,1-4H3/t15-,16+,17+,18+,19+/m1/s1
InChIKeyPIPHBQQHUVPYHE-BCYZHJNNSA-N
XLogP2.95
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 11452510) is (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is CC1(C)O[C@@H](COCc2ccccc2)[C@H](C[C@@H]2C[C@@H]3OC(C)(C)O[C@@H]3C(=O)O2)O1.
What is the InChIKey of (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is PIPHBQQHUVPYHE-BCYZHJNNSA-N. The full InChI is InChI=1S/C22H30O7/c1-21(2)26-16(18(28-21)13-24-12-14-8-6-5-7-9-14)10-15-11-17-19(20(23)25-15)29-22(3,4)27-17/h5-9,15-19H,10-13H2,1-4H3/t15-,16+,17+,18+,19+/m1/s1.
What are the key properties of (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 406.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-6-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 11452510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).