(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde

C15H22O5 — CID 44567329

IUPAC(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O
InChIInChI=1S/C15H22O5/c1-7-11-9(17)5-15(2)10(18)4-3-8(6-16)12(15)13(11)20-14(7)19/h6-13,17-18H,3-5H2,1-2H3/t7-,8+,9-,10+,11+,12+,13-,15-/m0/s1
InChIKeyPJGXBSCTZLDUJY-YFUJPLHVSA-N
MW282.34 g/mol
LogP0.52
Rot. Bonds1

About (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde

(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde (PubChem CID 44567329) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
PubChem CID44567329
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O
InChIInChI=1S/C15H22O5/c1-7-11-9(17)5-15(2)10(18)4-3-8(6-16)12(15)13(11)20-14(7)19/h6-13,17-18H,3-5H2,1-2H3/t7-,8+,9-,10+,11+,12+,13-,15-/m0/s1
InChIKeyPJGXBSCTZLDUJY-YFUJPLHVSA-N
XLogP0.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
The IUPAC name of (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde (CID 44567329) is (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde.
What is the SMILES notation for (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
The canonical SMILES for (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde is C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O.
What is the InChIKey of (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
The InChIKey is PJGXBSCTZLDUJY-YFUJPLHVSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-11-9(17)5-15(2)10(18)4-3-8(6-16)12(15)13(11)20-14(7)19/h6-13,17-18H,3-5H2,1-2H3/t7-,8+,9-,10+,11+,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
(3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde has a molecular weight of 282.34 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde is sourced from PubChem (CID 44567329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).