(3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C18H28O7 — CID 134878382

IUPAC(3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESC=CCOC[C@H]1O[C@H]2OC(C)(OC)O[C@H]2[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H28O7/c1-6-9-20-12-13-14(21-10-7-2)15(22-11-8-3)16-17(23-13)25-18(4,19-5)24-16/h6-8,13-17H,1-3,9-12H2,4-5H3/t13-,14-,15+,16+,17+,18?/m1/s1
InChIKeyNDCOBABVAYQEMH-GOGUFDCGSA-N
MW356.42 g/mol
LogP1.79
Rot. Bonds11

About (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 134878382) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID134878382
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESC=CCOC[C@H]1O[C@H]2OC(C)(OC)O[C@H]2[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H28O7/c1-6-9-20-12-13-14(21-10-7-2)15(22-11-8-3)16-17(23-13)25-18(4,19-5)24-16/h6-8,13-17H,1-3,9-12H2,4-5H3/t13-,14-,15+,16+,17+,18?/m1/s1
InChIKeyNDCOBABVAYQEMH-GOGUFDCGSA-N
XLogP1.79
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 134878382) is (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is C=CCOC[C@H]1O[C@H]2OC(C)(OC)O[C@H]2[C@@H](OCC=C)[C@@H]1OCC=C.
What is the InChIKey of (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is NDCOBABVAYQEMH-GOGUFDCGSA-N. The full InChI is InChI=1S/C18H28O7/c1-6-9-20-12-13-14(21-10-7-2)15(22-11-8-3)16-17(23-13)25-18(4,19-5)24-16/h6-8,13-17H,1-3,9-12H2,4-5H3/t13-,14-,15+,16+,17+,18?/m1/s1.
What are the key properties of (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 356.42 g/mol, XLogP of 1.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7S,7aS)-2-methoxy-2-methyl-6,7-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 134878382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).