lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C29H40LiNO4 — CID 134969939

IUPAClithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCOc1c[c-]c(CCN2C(COCc3ccccc3)OC3CC(C)CCC3C2(C)C)cc1OC.[Li+]
InChIInChI=1S/C29H40NO4.Li/c1-21-11-13-24-26(17-21)34-28(20-33-19-23-9-7-6-8-10-23)30(29(24,2)3)16-15-22-12-14-25(31-4)27(18-22)32-5;/h6-10,14,18,21,24,26,28H,11,13,15-17,19-20H2,1-5H3;/q-1;+1
InChIKeyWCJGFKJXOCNPPM-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.51
Rot. Bonds9

About lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 134969939) has the molecular formula C29H40LiNO4 and a molecular weight of 473.58 g/mol. Its IUPAC name is lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Namelithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID134969939
Molecular FormulaC29H40LiNO4
Molecular Weight473.58 g/mol
Exact Mass473.31
IUPAC Namelithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCOc1c[c-]c(CCN2C(COCc3ccccc3)OC3CC(C)CCC3C2(C)C)cc1OC.[Li+]
InChIInChI=1S/C29H40NO4.Li/c1-21-11-13-24-26(17-21)34-28(20-33-19-23-9-7-6-8-10-23)30(29(24,2)3)16-15-22-12-14-25(31-4)27(18-22)32-5;/h6-10,14,18,21,24,26,28H,11,13,15-17,19-20H2,1-5H3;/q-1;+1
InChIKeyWCJGFKJXOCNPPM-UHFFFAOYSA-N
XLogP2.51
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11992120
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868868
(3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane
CID 139192205
4-[(4aS,10bS)-6-phenyl-1,2,3,4,7,8,9,10b-octahydrobenzo[c]chromen-4a-yl]morpholine
CID 168353624
4-[4-[4-(5-Methoxyoxan-2-yl)phenyl]phenyl]-2,2,6,6-tetramethyl-1-propylpiperidine
CID 134486435
1-[2-(2-Ethoxyethoxy)-2-phenylethyl]-2,2,6,6-tetramethyl-4-phenylmethoxypiperidine
CID 145798561
(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol
CID 11164120
(3S,6R,8R,10S,11S)-2,2,6,13-tetramethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
CID 11187391
(3S,6R,8R,10S,11R)-2,2,6-trimethyl-11-phenyl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
CID 11244763
(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol
CID 11258017
(1S)-1-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylbut-3-en-1-ol
CID 11303636
(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-3-methyl-1-phenylbut-3-en-1-ol
CID 11383513

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 134969939) is lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is COc1c[c-]c(CCN2C(COCc3ccccc3)OC3CC(C)CCC3C2(C)C)cc1OC.[Li+].
What is the InChIKey of lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is WCJGFKJXOCNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40NO4.Li/c1-21-11-13-24-26(17-21)34-28(20-33-19-23-9-7-6-8-10-23)30(29(24,2)3)16-15-22-12-14-25(31-4)27(18-22)32-5;/h6-10,14,18,21,24,26,28H,11,13,15-17,19-20H2,1-5H3;/q-1;+1.
What are the key properties of lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 473.58 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134969939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).