(2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol

C20H32O4 — CID 11035083

IUPAC(2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol
SMILESC/C1=C\C=C(\[C@@](C)(O)CO)C[C@H](O)/C(C)=C/CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H32O4/c1-14-7-9-16(19(3,23)13-21)12-17(22)15(2)6-5-11-20(4)18(24-20)10-8-14/h6-7,9,17-18,21-23H,5,8,10-13H2,1-4H3/b14-7+,15-6+,16-9+/t17-,18-,19-,20-/m0/s1
InChIKeyNWBHMZVDIALTDH-AQCNIGGLSA-N
MW336.47 g/mol
LogP3.03
Rot. Bonds2

About (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol

(2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol (PubChem CID 11035083) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol
PubChem CID11035083
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol
SMILESC/C1=C\C=C(\[C@@](C)(O)CO)C[C@H](O)/C(C)=C/CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H32O4/c1-14-7-9-16(19(3,23)13-21)12-17(22)15(2)6-5-11-20(4)18(24-20)10-8-14/h6-7,9,17-18,21-23H,5,8,10-13H2,1-4H3/b14-7+,15-6+,16-9+/t17-,18-,19-,20-/m0/s1
InChIKeyNWBHMZVDIALTDH-AQCNIGGLSA-N
XLogP3.03
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol?
The IUPAC name of (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol (CID 11035083) is (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol?
The canonical SMILES for (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol is C/C1=C\C=C(\[C@@](C)(O)CO)C[C@H](O)/C(C)=C/CC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol?
The InChIKey is NWBHMZVDIALTDH-AQCNIGGLSA-N. The full InChI is InChI=1S/C20H32O4/c1-14-7-9-16(19(3,23)13-21)12-17(22)15(2)6-5-11-20(4)18(24-20)10-8-14/h6-7,9,17-18,21-23H,5,8,10-13H2,1-4H3/b14-7+,15-6+,16-9+/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol?
(2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol has a molecular weight of 336.47 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,4E,6E,9S,10E,14S)-9-hydroxy-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propane-1,2-diol is sourced from PubChem (CID 11035083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).