[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate

C25H34O7 — CID 124864712

IUPAC[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)[C@H]1O
InChIInChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,19+,20+,22-,24+,25-/m0/s1
InChIKeyGWNPFKVCTQYFQY-UFFJORDPSA-N
MW446.54 g/mol
LogP3.15
Rot. Bonds3

About [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate

[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate (PubChem CID 124864712) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
PubChem CID124864712
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)[C@H]1O
InChIInChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,19+,20+,22-,24+,25-/m0/s1
InChIKeyGWNPFKVCTQYFQY-UFFJORDPSA-N
XLogP3.15
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate?
The IUPAC name of [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate (CID 124864712) is [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate?
The canonical SMILES for [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)[C@H]1O.
What is the InChIKey of [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate?
The InChIKey is GWNPFKVCTQYFQY-UFFJORDPSA-N. The full InChI is InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(30)19(31-14(2)28)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3/t13-,19+,20+,22-,24+,25-/m0/s1.
What are the key properties of [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate?
[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate has a molecular weight of 446.54 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate is sourced from PubChem (CID 124864712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).