(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol

C20H32O4 — CID 162990736

IUPAC(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
SMILESCC(C)(O)C1=C[C@@H](O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-17(2,22)13-10-14(21)18(3)11-16-20(5,24-16)9-7-15-19(4,23-15)8-6-12(13)18/h10,12,14-16,21-22H,6-9,11H2,1-5H3/t12-,14+,15-,16-,18+,19-,20-/m0/s1
InChIKeyDWWWEHGHMIJMAX-VRPNIUJZSA-N
MW336.47 g/mol
LogP2.96
Rot. Bonds1

About (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol

(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol (PubChem CID 162990736) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol.

Molecular Properties

Compound Name(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
PubChem CID162990736
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
SMILESCC(C)(O)C1=C[C@@H](O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-17(2,22)13-10-14(21)18(3)11-16-20(5,24-16)9-7-15-19(4,23-15)8-6-12(13)18/h10,12,14-16,21-22H,6-9,11H2,1-5H3/t12-,14+,15-,16-,18+,19-,20-/m0/s1
InChIKeyDWWWEHGHMIJMAX-VRPNIUJZSA-N
XLogP2.96
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
The IUPAC name of (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol (CID 162990736) is (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol.
What is the SMILES notation for (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
The canonical SMILES for (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol is CC(C)(O)C1=C[C@@H](O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
The InChIKey is DWWWEHGHMIJMAX-VRPNIUJZSA-N. The full InChI is InChI=1S/C20H32O4/c1-17(2,22)13-10-14(21)18(3)11-16-20(5,24-16)9-7-15-19(4,23-15)8-6-12(13)18/h10,12,14-16,21-22H,6-9,11H2,1-5H3/t12-,14+,15-,16-,18+,19-,20-/m0/s1.
What are the key properties of (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol?
(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol has a molecular weight of 336.47 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol is sourced from PubChem (CID 162990736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).