(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde

C16H22O5 — CID 59975409

IUPAC(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCC4(C[C@@H]3[C@@H](C=O)[C@@H]12)OCCO4
InChIInChI=1S/C16H22O5/c1-9-14-11(15(18)21-9)6-10-2-3-16(19-4-5-20-16)7-12(10)13(14)8-17/h8-14H,2-7H2,1H3/t9-,10+,11-,12-,13+,14-/m0/s1
InChIKeyHDXPYHSFSDXAIG-JAYDOHCTSA-N
MW294.35 g/mol
LogP1.54
Rot. Bonds1

About (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde

(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde (PubChem CID 59975409) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde.

Molecular Properties

Compound Name(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde
PubChem CID59975409
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCC4(C[C@@H]3[C@@H](C=O)[C@@H]12)OCCO4
InChIInChI=1S/C16H22O5/c1-9-14-11(15(18)21-9)6-10-2-3-16(19-4-5-20-16)7-12(10)13(14)8-17/h8-14H,2-7H2,1H3/t9-,10+,11-,12-,13+,14-/m0/s1
InChIKeyHDXPYHSFSDXAIG-JAYDOHCTSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde?
The IUPAC name of (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde (CID 59975409) is (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde.
What is the SMILES notation for (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde?
The canonical SMILES for (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCC4(C[C@@H]3[C@@H](C=O)[C@@H]12)OCCO4.
What is the InChIKey of (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde?
The InChIKey is HDXPYHSFSDXAIG-JAYDOHCTSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-14-11(15(18)21-9)6-10-2-3-16(19-4-5-20-16)7-12(10)13(14)8-17/h8-14H,2-7H2,1H3/t9-,10+,11-,12-,13+,14-/m0/s1.
What are the key properties of (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde?
(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde has a molecular weight of 294.35 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde is sourced from PubChem (CID 59975409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).