(2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene

C27H38O3 — CID 67616696

IUPAC(2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene
SMILESC=C[C@@H]1CC23CC[C@@]1(CC)[C@@]2(C)CC[C@@H]1C2=C(CC[C@H]13)CC(OC)=C1OCCOC12
InChIInChI=1S/C27H38O3/c1-5-18-16-27-12-11-26(18,6-2)25(27,3)10-9-19-20(27)8-7-17-15-21(28-4)23-24(22(17)19)30-14-13-29-23/h5,18-20,24H,1,6-16H2,2-4H3/t18-,19+,20-,24?,25-,26-,27?/m1/s1
InChIKeyJPKNJHGZCNIROK-JGNBMDBKSA-N
MW410.60 g/mol
LogP6.17
Rot. Bonds3

About (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene

(2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene (PubChem CID 67616696) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene.

Molecular Properties

Compound Name(2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene
PubChem CID67616696
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene
SMILESC=C[C@@H]1CC23CC[C@@]1(CC)[C@@]2(C)CC[C@@H]1C2=C(CC[C@H]13)CC(OC)=C1OCCOC12
InChIInChI=1S/C27H38O3/c1-5-18-16-27-12-11-26(18,6-2)25(27,3)10-9-19-20(27)8-7-17-15-21(28-4)23-24(22(17)19)30-14-13-29-23/h5,18-20,24H,1,6-16H2,2-4H3/t18-,19+,20-,24?,25-,26-,27?/m1/s1
InChIKeyJPKNJHGZCNIROK-JGNBMDBKSA-N
XLogP6.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene?
The IUPAC name of (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene (CID 67616696) is (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene.
What is the SMILES notation for (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene?
The canonical SMILES for (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene is C=C[C@@H]1CC23CC[C@@]1(CC)[C@@]2(C)CC[C@@H]1C2=C(CC[C@H]13)CC(OC)=C1OCCOC12.
What is the InChIKey of (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene?
The InChIKey is JPKNJHGZCNIROK-JGNBMDBKSA-N. The full InChI is InChI=1S/C27H38O3/c1-5-18-16-27-12-11-26(18,6-2)25(27,3)10-9-19-20(27)8-7-17-15-21(28-4)23-24(22(17)19)30-14-13-29-23/h5,18-20,24H,1,6-16H2,2-4H3/t18-,19+,20-,24?,25-,26-,27?/m1/s1.
What are the key properties of (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene?
(2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene has a molecular weight of 410.60 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15S,18R,19R,20S)-20-ethenyl-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7-diene is sourced from PubChem (CID 67616696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).