(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione

C28H29ClO7 — CID 73330912

IUPAC(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@](CCCCO)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C28H29ClO7/c1-16-13-19(31)18-15-27(11-7-8-12-30,17-9-5-4-6-10-17)36-26(18)28(16)25(32)22-20(33-2)14-21(34-3)23(29)24(22)35-28/h4-6,9-10,14,16,30H,7-8,11-13,15H2,1-3H3/t16-,27-,28-/m1/s1
InChIKeyLSVDGMZEAWHEEV-XBJZADGRSA-N
MW512.99 g/mol
LogP5.01
Rot. Bonds7

About (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione

(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione (PubChem CID 73330912) has the molecular formula C28H29ClO7 and a molecular weight of 512.99 g/mol. Its IUPAC name is (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione.

Molecular Properties

Compound Name(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
PubChem CID73330912
Molecular FormulaC28H29ClO7
Molecular Weight512.99 g/mol
Exact Mass512.16
IUPAC Name(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@](CCCCO)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C28H29ClO7/c1-16-13-19(31)18-15-27(11-7-8-12-30,17-9-5-4-6-10-17)36-26(18)28(16)25(32)22-20(33-2)14-21(34-3)23(29)24(22)35-28/h4-6,9-10,14,16,30H,7-8,11-13,15H2,1-3H3/t16-,27-,28-/m1/s1
InChIKeyLSVDGMZEAWHEEV-XBJZADGRSA-N
XLogP5.01
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
The IUPAC name of (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione (CID 73330912) is (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione.
What is the SMILES notation for (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
The canonical SMILES for (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@](CCCCO)(c3ccccc3)O2)C(=O)C[C@H]1C.
What is the InChIKey of (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
The InChIKey is LSVDGMZEAWHEEV-XBJZADGRSA-N. The full InChI is InChI=1S/C28H29ClO7/c1-16-13-19(31)18-15-27(11-7-8-12-30,17-9-5-4-6-10-17)36-26(18)28(16)25(32)22-20(33-2)14-21(34-3)23(29)24(22)35-28/h4-6,9-10,14,16,30H,7-8,11-13,15H2,1-3H3/t16-,27-,28-/m1/s1.
What are the key properties of (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione has a molecular weight of 512.99 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione is sourced from PubChem (CID 73330912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).