(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C16H22O6 — CID 10614888

IUPAC(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCO[C@H](CCC1OCCO1)[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C16H22O6/c1-9-3-4-10(14-13(9)15(17)22-16(14)18)11(19-2)5-6-12-20-7-8-21-12/h3-4,9-14H,5-8H2,1-2H3/t9-,10-,11-,13-,14+/m1/s1
InChIKeyCFZZLXQYFWBYBS-XMKDAVRRSA-N
MW310.35 g/mol
LogP1.29
Rot. Bonds5

About (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 10614888) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID10614888
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCO[C@H](CCC1OCCO1)[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C16H22O6/c1-9-3-4-10(14-13(9)15(17)22-16(14)18)11(19-2)5-6-12-20-7-8-21-12/h3-4,9-14H,5-8H2,1-2H3/t9-,10-,11-,13-,14+/m1/s1
InChIKeyCFZZLXQYFWBYBS-XMKDAVRRSA-N
XLogP1.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3aR,5aR,7aS,10aS,10bS,10cR)-2-methoxy-2,3,3a,7a,8, 10a,10b,10c-octahydro-5aH-1,9-dioxa-dicyclopenta[a,h]naphthalen-10-one
CID 16079662
ethyl (2R,4aR,6aR,7R,8S,10aS,10bS)-2,8-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
CID 16220649
ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone
CID 102158861
ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832495
ethyl (1R,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832496
ethyl (6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832497
ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
CID 134866361
(4aS,6aS,6bR,9aR,10aR,10bR)-8,8-Dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5] furo[3,2-c]isochromen-5(6aH)-one
CID 139202326
(4aR,6aS,6bR,9aR,10aR,10bS)-8,8-dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo[4',5':4,5]furo[3,2-c]isochromen-5(6aH)-one
CID 139202327
(4aS,6aS,6bR,9aR,10aR,10bS)-8,8-dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5]furo[3,2-c]isochromen-5(6aH)-one
CID 139202328
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 10614888) is (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CO[C@H](CCC1OCCO1)[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is CFZZLXQYFWBYBS-XMKDAVRRSA-N. The full InChI is InChI=1S/C16H22O6/c1-9-3-4-10(14-13(9)15(17)22-16(14)18)11(19-2)5-6-12-20-7-8-21-12/h3-4,9-14H,5-8H2,1-2H3/t9-,10-,11-,13-,14+/m1/s1.
What are the key properties of (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 310.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-4-[(1R)-3-(1,3-dioxolan-2-yl)-1-methoxypropyl]-7-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 10614888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).