(1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione

C23H30O4 — CID 132606993

IUPAC(1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
SMILESC=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(OCC)=CC4=O
InChIInChI=1S/C23H30O4/c1-6-26-18-12-17(24)20-16(19(18)25)13-22(5)15(3)9-11-21(4)14(2)8-7-10-23(21,22)27-20/h12,15H,2,6-11,13H2,1,3-5H3/t15-,21-,22+,23-/m0/s1
InChIKeyRJUQUGWMMACLBP-FDMHNHSTSA-N
MW370.49 g/mol
LogP4.65
Rot. Bonds2

About (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione

(1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione (PubChem CID 132606993) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione.

Molecular Properties

Compound Name(1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
PubChem CID132606993
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
SMILESC=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(OCC)=CC4=O
InChIInChI=1S/C23H30O4/c1-6-26-18-12-17(24)20-16(19(18)25)13-22(5)15(3)9-11-21(4)14(2)8-7-10-23(21,22)27-20/h12,15H,2,6-11,13H2,1,3-5H3/t15-,21-,22+,23-/m0/s1
InChIKeyRJUQUGWMMACLBP-FDMHNHSTSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
The IUPAC name of (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione (CID 132606993) is (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione.
What is the SMILES notation for (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
The canonical SMILES for (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione is C=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(OCC)=CC4=O.
What is the InChIKey of (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
The InChIKey is RJUQUGWMMACLBP-FDMHNHSTSA-N. The full InChI is InChI=1S/C23H30O4/c1-6-26-18-12-17(24)20-16(19(18)25)13-22(5)15(3)9-11-21(4)14(2)8-7-10-23(21,22)27-20/h12,15H,2,6-11,13H2,1,3-5H3/t15-,21-,22+,23-/m0/s1.
What are the key properties of (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione?
(1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione has a molecular weight of 370.49 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,14S)-6-ethoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione is sourced from PubChem (CID 132606993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).