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

C27H36O5 — CID 10765571

IUPACphenyl [(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
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)Oc1ccccc1
InChIInChI=1S/C27H36O5/c1-18-9-8-15-27(4)24(32-27)23(28)21-13-12-19(2)26(3,16-14-18)22(21)17-30-25(29)31-20-10-6-5-7-11-20/h5-7,9-11,19,21-22,24H,8,12-17H2,1-4H3/b18-9+/t19-,21-,22+,24-,26+,27-/m1/s1
InChIKeyAVFNXDMKAUKSEC-JGOJIRBSSA-N
MW440.58 g/mol
LogP6.12
Rot. Bonds3

About 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

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 (PubChem CID 10765571) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenyl [(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
PubChem CID10765571
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Namephenyl [(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
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)Oc1ccccc1
InChIInChI=1S/C27H36O5/c1-18-9-8-15-27(4)24(32-27)23(28)21-13-12-19(2)26(3,16-14-18)22(21)17-30-25(29)31-20-10-6-5-7-11-20/h5-7,9-11,19,21-22,24H,8,12-17H2,1-4H3/b18-9+/t19-,21-,22+,24-,26+,27-/m1/s1
InChIKeyAVFNXDMKAUKSEC-JGOJIRBSSA-N
XLogP6.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is AVFNXDMKAUKSEC-JGOJIRBSSA-N. The full InChI is InChI=1S/C27H36O5/c1-18-9-8-15-27(4)24(32-27)23(28)21-13-12-19(2)26(3,16-14-18)22(21)17-30-25(29)31-20-10-6-5-7-11-20/h5-7,9-11,19,21-22,24H,8,12-17H2,1-4H3/b18-9+/t19-,21-,22+,24-,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.58 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10765571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).