tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate

C18H33NO4 — CID 134865028

IUPACtert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate
SMILESCO[C@@H]1C(C)C=C(C(C)C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C18H33NO4/c1-10(2)13-9-11(3)16(22-8)12(4)14(15(13)20)19-17(21)23-18(5,6)7/h9-12,14-16,20H,1-8H3,(H,19,21)/t11?,12?,14-,15+,16+/m0/s1
InChIKeyXCSAIQFIEDVXRP-MVKYRMLYSA-N
MW327.47 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate

tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate (PubChem CID 134865028) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate
PubChem CID134865028
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate
SMILESCO[C@@H]1C(C)C=C(C(C)C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C18H33NO4/c1-10(2)13-9-11(3)16(22-8)12(4)14(15(13)20)19-17(21)23-18(5,6)7/h9-12,14-16,20H,1-8H3,(H,19,21)/t11?,12?,14-,15+,16+/m0/s1
InChIKeyXCSAIQFIEDVXRP-MVKYRMLYSA-N
XLogP3.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
CID 11276864
tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate
CID 12034964
tert-butyl N-[(1S,2R,6R)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate
CID 12034965
tert-butyl N-[(1S,2R)-3-butan-2-yl-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 21590122
tert-butyl N-[(1R,2S,6S)-2-hydroxy-6-methoxy-5,7-dimethyl-3-(trimethylsilylmethyl)cyclohept-3-en-1-yl]carbamate
CID 134865102
tert-butyl [(E,10R,11R,12S)-11-hydroxy-8,10,13-trimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-8-en-7-yl] carbonate
CID 135027715
2(S)-t-Butyloxycarbonylamino-1-cyclohexyl-3(R),4(S)-dihydroxyhex-5-ene
CID 15042544
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate
CID 56612512
tert-butyl N-[(2S,3R,4S)-1-cyclohex-3-en-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate
CID 57036728
tert-butyl N-[(2S,3R,4S)-1-cyclohexa-1,4-dien-1-yl-3,4-dihydroxy-6-methylheptan-2-yl]carbamate
CID 57110916
tert-butyl N-[(2S,3R,4S)-1-(cyclohexen-1-yl)-3,4-dihydroxy-6-methylheptan-2-yl]carbamate
CID 57249839
tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate
CID 67876970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate (CID 134865028) is tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate is CO[C@@H]1C(C)C=C(C(C)C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate?
The InChIKey is XCSAIQFIEDVXRP-MVKYRMLYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-10(2)13-9-11(3)16(22-8)12(4)14(15(13)20)19-17(21)23-18(5,6)7/h9-12,14-16,20H,1-8H3,(H,19,21)/t11?,12?,14-,15+,16+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate?
tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,6R)-2-hydroxy-6-methoxy-5,7-dimethyl-3-propan-2-ylcyclohept-3-en-1-yl]carbamate is sourced from PubChem (CID 134865028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).