[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde

C23H38O7 — CID 159968324

IUPAC[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde
SMILESCC#C[C@]1(CC)OC(C=O)C(OC)C1C.CC[C@@]1(CO)O[C@H]2OC(C)(C)OC2C1C
InChIInChI=1S/C12H18O3.C11H20O4/c1-5-7-12(6-2)9(3)11(14-4)10(8-13)15-12;1-5-11(6-12)7(2)8-9(15-11)14-10(3,4)13-8/h8-11H,6H2,1-4H3;7-9,12H,5-6H2,1-4H3/t9?,10?,11?,12-;7?,8?,9-,11+/m01/s1
InChIKeyOEFLSWMVWKCMML-FHTJNJHMSA-N
MW426.55 g/mol
LogP2.68
Rot. Bonds5

About [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde

[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde (PubChem CID 159968324) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde
PubChem CID159968324
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde
SMILESCC#C[C@]1(CC)OC(C=O)C(OC)C1C.CC[C@@]1(CO)O[C@H]2OC(C)(C)OC2C1C
InChIInChI=1S/C12H18O3.C11H20O4/c1-5-7-12(6-2)9(3)11(14-4)10(8-13)15-12;1-5-11(6-12)7(2)8-9(15-11)14-10(3,4)13-8/h8-11H,6H2,1-4H3;7-9,12H,5-6H2,1-4H3/t9?,10?,11?,12-;7?,8?,9-,11+/m01/s1
InChIKeyOEFLSWMVWKCMML-FHTJNJHMSA-N
XLogP2.68
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde?
The IUPAC name of [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde (CID 159968324) is [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde.
What is the SMILES notation for [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde?
The canonical SMILES for [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde is CC#C[C@]1(CC)OC(C=O)C(OC)C1C.CC[C@@]1(CO)O[C@H]2OC(C)(C)OC2C1C.
What is the InChIKey of [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde?
The InChIKey is OEFLSWMVWKCMML-FHTJNJHMSA-N. The full InChI is InChI=1S/C12H18O3.C11H20O4/c1-5-7-12(6-2)9(3)11(14-4)10(8-13)15-12;1-5-11(6-12)7(2)8-9(15-11)14-10(3,4)13-8/h8-11H,6H2,1-4H3;7-9,12H,5-6H2,1-4H3/t9?,10?,11?,12-;7?,8?,9-,11+/m01/s1.
What are the key properties of [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde?
[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde has a molecular weight of 426.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;(5R)-5-ethyl-3-methoxy-4-methyl-5-prop-1-ynyloxolane-2-carbaldehyde is sourced from PubChem (CID 159968324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).