methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate

C28H28O7 — CID 57151017

IUPACmethyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2[C@H]1OC(CCc1ccc(O)cc1OC)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28O7/c1-31-25-15-20(29)10-7-17(25)8-11-23(19-9-12-24-26(14-19)34-16-33-24)35-27-21-6-4-3-5-18(21)13-22(27)28(30)32-2/h3-7,9-10,12,14-15,22-23,27,29H,8,11,13,16H2,1-2H3/t22-,23?,27+/m0/s1
InChIKeySETDTLBZDIQNFV-OKGSNBQPSA-N
MW476.53 g/mol
LogP4.91
Rot. Bonds8

About methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate

methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 57151017) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID57151017
Molecular FormulaC28H28O7
Molecular Weight476.53 g/mol
Exact Mass476.18
IUPAC Namemethyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2[C@H]1OC(CCc1ccc(O)cc1OC)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28O7/c1-31-25-15-20(29)10-7-17(25)8-11-23(19-9-12-24-26(14-19)34-16-33-24)35-27-21-6-4-3-5-18(21)13-22(27)28(30)32-2/h3-7,9-10,12,14-15,22-23,27,29H,8,11,13,16H2,1-2H3/t22-,23?,27+/m0/s1
InChIKeySETDTLBZDIQNFV-OKGSNBQPSA-N
XLogP4.91
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Podophyllotoxin
CID 10607
Picropodophyllin
CID 72435
beta-Peltatin
CID 92122
(-)-4'-Demethylepipodophyllotoxin
CID 122797
Enrasentan
CID 178103
(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
CID 4865
beta-peltatin A methyl ether
CID 159962
4'-Demethyldeoxypodophyllotoxin
CID 160705
(-)-Epipodophyllotoxin
CID 105111
alpha-Peltatin
CID 92129
Lignans
CID 443013
6-Methoxypodophyllotoxin
CID 3035544

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate (CID 57151017) is methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)[C@H]1Cc2ccccc2[C@H]1OC(CCc1ccc(O)cc1OC)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is SETDTLBZDIQNFV-OKGSNBQPSA-N. The full InChI is InChI=1S/C28H28O7/c1-31-25-15-20(29)10-7-17(25)8-11-23(19-9-12-24-26(14-19)34-16-33-24)35-27-21-6-4-3-5-18(21)13-22(27)28(30)32-2/h3-7,9-10,12,14-15,22-23,27,29H,8,11,13,16H2,1-2H3/t22-,23?,27+/m0/s1.
What are the key properties of methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate?
methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-1-[1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-methoxyphenyl)propoxy]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 57151017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).