(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

C21H29NO5 — CID 70671324

IUPAC(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(CO)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H29NO5/c1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18/h5-9,15-16,18,23H,10-13H2,1-4H3/t15-,16-,18-,20-,21-/m0/s1
InChIKeyQMODSIOXQUDRNK-BWOMAWGNSA-N
MW375.47 g/mol
LogP2.30
Rot. Bonds4

About (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 70671324) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID70671324
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(CO)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H29NO5/c1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18/h5-9,15-16,18,23H,10-13H2,1-4H3/t15-,16-,18-,20-,21-/m0/s1
InChIKeyQMODSIOXQUDRNK-BWOMAWGNSA-N
XLogP2.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one with MolForge

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Related Compounds

(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
CID 58249752
(1R,2S,4S,6R,9S)-9-tert-butyl-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671341
(1R,2S,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane
CID 158897156
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 145482363
(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
CID 91547963
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10874277
tert-butyl (2R,3aS,6R,6aS)-6-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773484
2-phenylmethoxyoxetane
CID 23030739
(2S,3R,4R,6S)-6-tert-butyl-3-methyl-4-phenylmethoxyoxan-2-ol
CID 101089037
(3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 102489458
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 70671324) is (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CC(C)(C)[C@@H]1OC[C@]2(CO)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is QMODSIOXQUDRNK-BWOMAWGNSA-N. The full InChI is InChI=1S/C21H29NO5/c1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18/h5-9,15-16,18,23H,10-13H2,1-4H3/t15-,16-,18-,20-,21-/m0/s1.
What are the key properties of (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 375.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 70671324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).