[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C20H29NO3 — CID 154811956

IUPAC[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCCOc1cc2c(cc1CN1C[C@@H]3CCOC[C@]3(CO)C1)CCC2
InChIInChI=1S/C20H29NO3/c1-2-24-19-9-16-5-3-4-15(16)8-17(19)10-21-11-18-6-7-23-14-20(18,12-21)13-22/h8-9,18,22H,2-7,10-14H2,1H3/t18-,20+/m0/s1
InChIKeyDPMSGRAQASDCKM-AZUAARDMSA-N
MW331.46 g/mol
LogP2.40
Rot. Bonds5

About [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811956) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811956
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCCOc1cc2c(cc1CN1C[C@@H]3CCOC[C@]3(CO)C1)CCC2
InChIInChI=1S/C20H29NO3/c1-2-24-19-9-16-5-3-4-15(16)8-17(19)10-21-11-18-6-7-23-14-20(18,12-21)13-22/h8-9,18,22H,2-7,10-14H2,1H3/t18-,20+/m0/s1
InChIKeyDPMSGRAQASDCKM-AZUAARDMSA-N
XLogP2.40
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

1-[1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137338112
(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064064
3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216494
(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064106
(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77089383
[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811422
[(3aS,7aR)-2-[2-(2,3-dimethylphenoxy)ethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811583
(3R,4R)-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134704446
[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811775
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811558
4-[(7-ethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721569

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811956) is [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is CCOc1cc2c(cc1CN1C[C@@H]3CCOC[C@]3(CO)C1)CCC2.
What is the InChIKey of [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is DPMSGRAQASDCKM-AZUAARDMSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-24-19-9-16-5-3-4-15(16)8-17(19)10-21-11-18-6-7-23-14-20(18,12-21)13-22/h8-9,18,22H,2-7,10-14H2,1H3/t18-,20+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 331.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).