(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde

C13H18O3 — CID 58077798

IUPAC(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](CCC)CC[C@@H]2O1
InChIInChI=1S/C13H18O3/c1-3-5-11-6-7-12-13(9-14,16-11)8-10(4-2)15-12/h2,9-12H,3,5-8H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyGHOYPNBCTAGKGY-ZDEQEGDKSA-N
MW222.28 g/mol
LogP1.69
Rot. Bonds3

About (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde

(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde (PubChem CID 58077798) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde.

Molecular Properties

Compound Name(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
PubChem CID58077798
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](CCC)CC[C@@H]2O1
InChIInChI=1S/C13H18O3/c1-3-5-11-6-7-12-13(9-14,16-11)8-10(4-2)15-12/h2,9-12H,3,5-8H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyGHOYPNBCTAGKGY-ZDEQEGDKSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde with MolForge

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Related Compounds

CID 58077813
CID 58077813
2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 58991000
2-(2-Ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl)acetic acid
CID 72483164
(2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
CID 88566829
2-[(3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 89799893
(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol
CID 90721191
2-[(5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 118551123
3-(3a-Propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal
CID 123624861
2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 135242591
2-[(5R)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 139377383

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
The IUPAC name of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde (CID 58077798) is (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde.
What is the SMILES notation for (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
The canonical SMILES for (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde is C#C[C@H]1C[C@]2(C=O)O[C@@H](CCC)CC[C@@H]2O1.
What is the InChIKey of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
The InChIKey is GHOYPNBCTAGKGY-ZDEQEGDKSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-5-11-6-7-12-13(9-14,16-11)8-10(4-2)15-12/h2,9-12H,3,5-8H2,1H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde is sourced from PubChem (CID 58077798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).