(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

C23H27ClO3 — CID 145215330

IUPAC(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCCCc1ccc(Cc2cc3c(cc2Cl)CO[C@@]32CC(O)CC(C)O2)cc1
InChIInChI=1S/C23H27ClO3/c1-3-4-16-5-7-17(8-6-16)10-18-11-21-19(12-22(18)24)14-26-23(21)13-20(25)9-15(2)27-23/h5-8,11-12,15,20,25H,3-4,9-10,13-14H2,1-2H3/t15?,20?,23-/m1/s1
InChIKeyRCUPJCRZQLXIMO-PUKAKQIMSA-N
MW386.92 g/mol
LogP5.13
Rot. Bonds4

About (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 145215330) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID145215330
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Name(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCCCc1ccc(Cc2cc3c(cc2Cl)CO[C@@]32CC(O)CC(C)O2)cc1
InChIInChI=1S/C23H27ClO3/c1-3-4-16-5-7-17(8-6-16)10-18-11-21-19(12-22(18)24)14-26-23(21)13-20(25)9-15(2)27-23/h5-8,11-12,15,20,25H,3-4,9-10,13-14H2,1-2H3/t15?,20?,23-/m1/s1
InChIKeyRCUPJCRZQLXIMO-PUKAKQIMSA-N
XLogP5.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469593
(3R,4'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6-ethynyl-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469570
(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
CID 134469558
(3R)-5-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469362
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360472
(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469414
(3R,4'S,6'R)-6,6'-dimethyl-5-[(5-phenyl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469592
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360481
(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 135128998
(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 134469370
(3S,3'R,4'S,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278949

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 145215330) is (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is CCCc1ccc(Cc2cc3c(cc2Cl)CO[C@@]32CC(O)CC(C)O2)cc1.
What is the InChIKey of (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is RCUPJCRZQLXIMO-PUKAKQIMSA-N. The full InChI is InChI=1S/C23H27ClO3/c1-3-4-16-5-7-17(8-6-16)10-18-11-21-19(12-22(18)24)14-26-23(21)13-20(25)9-15(2)27-23/h5-8,11-12,15,20,25H,3-4,9-10,13-14H2,1-2H3/t15?,20?,23-/m1/s1.
What are the key properties of (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 386.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 145215330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).