2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole

C29H29NO3 — CID 102132002

IUPAC2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole
SMILESCc1cc2ccccc2n1[C@H]1C=C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C29H29NO3/c1-22-18-25-14-8-9-15-26(25)30(22)29-17-16-27(32-20-24-12-6-3-7-13-24)28(33-29)21-31-19-23-10-4-2-5-11-23/h2-18,27-29H,19-21H2,1H3/t27-,28+,29+/m0/s1
InChIKeyCCAIPMBBMCIMHH-ZGIBFIJWSA-N
MW439.56 g/mol
LogP6.21
Rot. Bonds8

About 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole

2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole (PubChem CID 102132002) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole.

Molecular Properties

Compound Name2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole
PubChem CID102132002
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole
SMILESCc1cc2ccccc2n1[C@H]1C=C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C29H29NO3/c1-22-18-25-14-8-9-15-26(25)30(22)29-17-16-27(32-20-24-12-6-3-7-13-24)28(33-29)21-31-19-23-10-4-2-5-11-23/h2-18,27-29H,19-21H2,1H3/t27-,28+,29+/m0/s1
InChIKeyCCAIPMBBMCIMHH-ZGIBFIJWSA-N
XLogP6.21
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6R)-6-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 10544847
1-methyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 15726287
(2S,3R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 10780268
(2R,3S,6S)-6-[(3-chlorophenyl)methoxy]-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53253826
(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255077
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-ol
CID 58859609
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
1-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 75583196
1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 11400131
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole?
The IUPAC name of 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole (CID 102132002) is 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole.
What is the SMILES notation for 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole?
The canonical SMILES for 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole is Cc1cc2ccccc2n1[C@H]1C=C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole?
The InChIKey is CCAIPMBBMCIMHH-ZGIBFIJWSA-N. The full InChI is InChI=1S/C29H29NO3/c1-22-18-25-14-8-9-15-26(25)30(22)29-17-16-27(32-20-24-12-6-3-7-13-24)28(33-29)21-31-19-23-10-4-2-5-11-23/h2-18,27-29H,19-21H2,1H3/t27-,28+,29+/m0/s1.
What are the key properties of 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole?
2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole has a molecular weight of 439.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]indole is sourced from PubChem (CID 102132002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).