(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde

C17H22O6 — CID 164668437

IUPAC(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde
SMILESCO[C@H]1OC(C=O)[C@@H](OCc2ccccc2)C2OC(C)(C)OC21
InChIInChI=1S/C17H22O6/c1-17(2)22-14-13(20-10-11-7-5-4-6-8-11)12(9-18)21-16(19-3)15(14)23-17/h4-9,12-16H,10H2,1-3H3/t12?,13-,14?,15?,16+/m1/s1
InChIKeyXQAOUNXENOFARH-LXOMYOHXSA-N
MW322.36 g/mol
LogP1.66
Rot. Bonds5

About (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde

(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde (PubChem CID 164668437) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde.

Molecular Properties

Compound Name(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde
PubChem CID164668437
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde
SMILESCO[C@H]1OC(C=O)[C@@H](OCc2ccccc2)C2OC(C)(C)OC21
InChIInChI=1S/C17H22O6/c1-17(2)22-14-13(20-10-11-7-5-4-6-8-11)12(9-18)21-16(19-3)15(14)23-17/h4-9,12-16H,10H2,1-3H3/t12?,13-,14?,15?,16+/m1/s1
InChIKeyXQAOUNXENOFARH-LXOMYOHXSA-N
XLogP1.66
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde?
The IUPAC name of (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde (CID 164668437) is (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde.
What is the SMILES notation for (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde?
The canonical SMILES for (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde is CO[C@H]1OC(C=O)[C@@H](OCc2ccccc2)C2OC(C)(C)OC21.
What is the InChIKey of (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde?
The InChIKey is XQAOUNXENOFARH-LXOMYOHXSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2)22-14-13(20-10-11-7-5-4-6-8-11)12(9-18)21-16(19-3)15(14)23-17/h4-9,12-16H,10H2,1-3H3/t12?,13-,14?,15?,16+/m1/s1.
What are the key properties of (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde?
(4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde has a molecular weight of 322.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carbaldehyde is sourced from PubChem (CID 164668437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).