(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol

C21H28O2 — CID 88653979

IUPAC(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4CC5OC5C[C@H]4C3=CC[C@@]21C
InChIInChI=1S/C21H28O2/c1-3-8-21(22)10-7-17-15-5-4-13-11-18-19(23-18)12-16(13)14(15)6-9-20(17,21)2/h6,13,15-19,22H,4-5,7,9-12H2,1-2H3/t13?,15-,16-,17+,18?,19?,20+,21+/m1/s1
InChIKeyWRNIFWQKIFRAMT-DZXYBUDVSA-N
MW312.45 g/mol
LogP3.69
Rot. Bonds

About (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol

(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol (PubChem CID 88653979) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol.

Molecular Properties

Compound Name(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol
PubChem CID88653979
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4CC5OC5C[C@H]4C3=CC[C@@]21C
InChIInChI=1S/C21H28O2/c1-3-8-21(22)10-7-17-15-5-4-13-11-18-19(23-18)12-16(13)14(15)6-9-20(17,21)2/h6,13,15-19,22H,4-5,7,9-12H2,1-2H3/t13?,15-,16-,17+,18?,19?,20+,21+/m1/s1
InChIKeyWRNIFWQKIFRAMT-DZXYBUDVSA-N
XLogP3.69
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol?
The IUPAC name of (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol (CID 88653979) is (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol.
What is the SMILES notation for (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol?
The canonical SMILES for (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4CC5OC5C[C@H]4C3=CC[C@@]21C.
What is the InChIKey of (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol?
The InChIKey is WRNIFWQKIFRAMT-DZXYBUDVSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-8-21(22)10-7-17-15-5-4-13-11-18-19(23-18)12-16(13)14(15)6-9-20(17,21)2/h6,13,15-19,22H,4-5,7,9-12H2,1-2H3/t13?,15-,16-,17+,18?,19?,20+,21+/m1/s1.
What are the key properties of (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol?
(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol has a molecular weight of 312.45 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol is sourced from PubChem (CID 88653979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).