methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate

C22H34O5 — CID 10317520

IUPACmethyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate
SMILESCOC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C22H34O5/c1-14-7-6-11-22(4)19(27-22)18(23)16-9-8-15(2)21(3,12-10-14)17(16)13-26-20(24)25-5/h7,15-17,19H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,19-,21+,22+/m1/s1
InChIKeyRQDZXPQYSVFAFX-CXCVCXIFSA-N
MW378.51 g/mol
LogP4.68
Rot. Bonds2

About methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate

methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate (PubChem CID 10317520) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate.

Molecular Properties

Compound Namemethyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate
PubChem CID10317520
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate
SMILESCOC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C22H34O5/c1-14-7-6-11-22(4)19(27-22)18(23)16-9-8-15(2)21(3,12-10-14)17(16)13-26-20(24)25-5/h7,15-17,19H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,19-,21+,22+/m1/s1
InChIKeyRQDZXPQYSVFAFX-CXCVCXIFSA-N
XLogP4.68
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate with MolForge

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Related Compounds

phenyl [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate
CID 10765571
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586
(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224744
(3S,5R,8E,12R,13R,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224745
[(4Z)-8-methoxycarbonyloxy-1,5-dimethylcyclooct-4-en-1-yl] methyl carbonate
CID 23092801
2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
CID 162970612
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(1S,3R,5R,8E,13R,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
CID 101201145

Frequently Asked Questions

What is the IUPAC name of methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate?
The IUPAC name of methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate (CID 10317520) is methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate.
What is the SMILES notation for methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate?
The canonical SMILES for methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate is COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@]1(C)O[C@@H]1C2=O.
What is the InChIKey of methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate?
The InChIKey is RQDZXPQYSVFAFX-CXCVCXIFSA-N. The full InChI is InChI=1S/C22H34O5/c1-14-7-6-11-22(4)19(27-22)18(23)16-9-8-15(2)21(3,12-10-14)17(16)13-26-20(24)25-5/h7,15-17,19H,6,8-13H2,1-5H3/b14-7+/t15-,16-,17+,19-,21+,22+/m1/s1.
What are the key properties of methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate?
methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate has a molecular weight of 378.51 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1R,3S,5S,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl carbonate is sourced from PubChem (CID 10317520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).