(1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol

C23H32O3 — CID 163048051

IUPAC(1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol
SMILESC/C1=C/CC(C)(C)/C=C\C[C@@]2(C)Oc3cc(O)cc(C)c3C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H32O3/c1-15-7-10-22(3,4)8-6-9-23(5)17(13-20(15)25)12-19-16(2)11-18(24)14-21(19)26-23/h6-8,11,14,17,20,24-25H,9-10,12-13H2,1-5H3/b8-6-,15-7-/t17-,20-,23-/m1/s1
InChIKeyQTNDIUYXNQSFIE-VWCOBIMDSA-N
MW356.51 g/mol
LogP5.08
Rot. Bonds

About (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol

(1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol (PubChem CID 163048051) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol.

Molecular Properties

Compound Name(1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol
PubChem CID163048051
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol
SMILESC/C1=C/CC(C)(C)/C=C\C[C@@]2(C)Oc3cc(O)cc(C)c3C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H32O3/c1-15-7-10-22(3,4)8-6-9-23(5)17(13-20(15)25)12-19-16(2)11-18(24)14-21(19)26-23/h6-8,11,14,17,20,24-25H,9-10,12-13H2,1-5H3/b8-6-,15-7-/t17-,20-,23-/m1/s1
InChIKeyQTNDIUYXNQSFIE-VWCOBIMDSA-N
XLogP5.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol?
The IUPAC name of (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol (CID 163048051) is (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol.
What is the SMILES notation for (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol?
The canonical SMILES for (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol is C/C1=C/CC(C)(C)/C=C\C[C@@]2(C)Oc3cc(O)cc(C)c3C[C@@H]2C[C@H]1O.
What is the InChIKey of (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol?
The InChIKey is QTNDIUYXNQSFIE-VWCOBIMDSA-N. The full InChI is InChI=1S/C23H32O3/c1-15-7-10-22(3,4)8-6-9-23(5)17(13-20(15)25)12-19-16(2)11-18(24)14-21(19)26-23/h6-8,11,14,17,20,24-25H,9-10,12-13H2,1-5H3/b8-6-,15-7-/t17-,20-,23-/m1/s1.
What are the key properties of (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol?
(1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol has a molecular weight of 356.51 g/mol, XLogP of 5.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4Z,8Z,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol is sourced from PubChem (CID 163048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).