(1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol

C19H28O3 — CID 138981946

IUPAC(1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H]3CC[C@@](O)(O3)[C@@H]2O1
InChIInChI=1S/C19H28O3/c1-10(2)13-6-5-11(3)16-15-9-12(4)14-7-8-19(20,22-14)18(21-15)17(13)16/h10,13-18,20H,3-9H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m1/s1
InChIKeyKJUSCHJSAJGVIU-DRNBJPFNSA-N
MW304.43 g/mol
LogP3.44
Rot. Bonds1

About (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol

(1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol (PubChem CID 138981946) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol.

Molecular Properties

Compound Name(1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol
PubChem CID138981946
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H]3CC[C@@](O)(O3)[C@@H]2O1
InChIInChI=1S/C19H28O3/c1-10(2)13-6-5-11(3)16-15-9-12(4)14-7-8-19(20,22-14)18(21-15)17(13)16/h10,13-18,20H,3-9H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m1/s1
InChIKeyKJUSCHJSAJGVIU-DRNBJPFNSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol with MolForge

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Related Compounds

Pachycladin D
CID 46833117
Vigulariol
CID 11484048
2,6-Dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 54612931
(1R,2R,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecane-2,6-diol
CID 50905769
(1R,5S,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 134939953
(1R,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 134941009
(1R,2S,5S,6S,8R,9R,13R,14R)-6-methyl-10-methylidene-13-propan-2-yl-2-trimethylsilyloxy-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 138981945
(1R,5S,8R,9R,13R,14R)-2-methyl-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-5-ol
CID 172047777
Beta-3,6-oxa-cldiellisin
CID 54613074
2-Methyl-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-5-ol
CID 75215538
(1R,2R,5S,6S,8R,13R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 11709541
(1R,2S,5R,6S,8R,9R,13R,14R)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-6-ol
CID 24890942

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol?
The IUPAC name of (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol (CID 138981946) is (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol.
What is the SMILES notation for (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol?
The canonical SMILES for (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H]3CC[C@@](O)(O3)[C@@H]2O1.
What is the InChIKey of (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol?
The InChIKey is KJUSCHJSAJGVIU-DRNBJPFNSA-N. The full InChI is InChI=1S/C19H28O3/c1-10(2)13-6-5-11(3)16-15-9-12(4)14-7-8-19(20,22-14)18(21-15)17(13)16/h10,13-18,20H,3-9H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol?
(1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol has a molecular weight of 304.43 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8R,9R,13R,14R)-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-2-ol is sourced from PubChem (CID 138981946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).