(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione

C20H30O5 — CID 162979029

IUPAC(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
SMILESCC(C)/C1=C\C2O[C@]2(C)CC/C=C(/CO)C(=O)CC[C@@H](C)[C@H](O)C1=O
InChIInChI=1S/C20H30O5/c1-12(2)15-10-17-20(4,25-17)9-5-6-14(11-21)16(22)8-7-13(3)18(23)19(15)24/h6,10,12-13,17-18,21,23H,5,7-9,11H2,1-4H3/b14-6-,15-10+/t13-,17?,18+,20-/m1/s1
InChIKeyREPYAYNHFYOZHS-INAKZHCLSA-N
MW350.46 g/mol
LogP2.35
Rot. Bonds2

About (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione

(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione (PubChem CID 162979029) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione.

Molecular Properties

Compound Name(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
PubChem CID162979029
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
SMILESCC(C)/C1=C\C2O[C@]2(C)CC/C=C(/CO)C(=O)CC[C@@H](C)[C@H](O)C1=O
InChIInChI=1S/C20H30O5/c1-12(2)15-10-17-20(4,25-17)9-5-6-14(11-21)16(22)8-7-13(3)18(23)19(15)24/h6,10,12-13,17-18,21,23H,5,7-9,11H2,1-4H3/b14-6-,15-10+/t13-,17?,18+,20-/m1/s1
InChIKeyREPYAYNHFYOZHS-INAKZHCLSA-N
XLogP2.35
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione with MolForge

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Related Compounds

(8E)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 56773928
(3R,5S,8E,10S,12R,13R,16S)-10-hydroxy-9,12,13,16-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 168271435
Bipinnapterolide A
CID 10689865
[(1R,6R,9R,10E,14S)-9-hydroxy-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76332079
(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione
CID 10830573
(1S,2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione
CID 21627523
(3S,5R,8Z,12S,13S,14S,16R)-14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 101689441
14,16-Dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 57122835
Gyrosanolide D
CID 46888447
Gyrosanolide F
CID 46888449
(1R,2Z,5E,10S,14R,15S)-10-hydroxy-3,7,7,10,14-pentamethyl-16-oxatricyclo[10.4.0.01,15]hexadeca-2,5,12-triene-4,9,11-trione
CID 71740941
7,8-dihydroflabellatene B
CID 11416874

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione?
The IUPAC name of (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione (CID 162979029) is (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione.
What is the SMILES notation for (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione?
The canonical SMILES for (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione is CC(C)/C1=C\C2O[C@]2(C)CC/C=C(/CO)C(=O)CC[C@@H](C)[C@H](O)C1=O.
What is the InChIKey of (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione?
The InChIKey is REPYAYNHFYOZHS-INAKZHCLSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(2)15-10-17-20(4,25-17)9-5-6-14(11-21)16(22)8-7-13(3)18(23)19(15)24/h6,10,12-13,17-18,21,23H,5,7-9,11H2,1-4H3/b14-6-,15-10+/t13-,17?,18+,20-/m1/s1.
What are the key properties of (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione?
(2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione has a molecular weight of 350.46 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6R,10Z,14R)-5-hydroxy-10-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,10-diene-4,9-dione is sourced from PubChem (CID 162979029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).