(1R,2R,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

C20H30O3 — CID 46833117

IUPAC(1R,2R,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
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@]3(O)CC[C@@](C)(O3)[C@@H]2O1
InChIInChI=1S/C20H30O3/c1-11(2)14-7-6-12(3)16-15-10-13(4)20(21)9-8-19(5,23-20)18(22-15)17(14)16/h11,14-18,21H,3-4,6-10H2,1-2,5H3/t14-,15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyUIIHNSMHUFJCOO-BVMALAMASA-N
MW318.46 g/mol
LogP3.83
Rot. Bonds1

About (1R,2R,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

(1R,2R,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 (PubChem CID 46833117) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,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.

Molecular Properties

Compound Name(1R,2R,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
PubChem CID46833117
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2R,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
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@]3(O)CC[C@@](C)(O3)[C@@H]2O1
InChIInChI=1S/C20H30O3/c1-11(2)14-7-6-12(3)16-15-10-13(4)20(21)9-8-19(5,23-20)18(22-15)17(14)16/h11,14-18,21H,3-4,6-10H2,1-2,5H3/t14-,15-,16-,17-,18-,19-,20+/m1/s1
InChIKeyUIIHNSMHUFJCOO-BVMALAMASA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.83
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)-2-methyl-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-5-ol with MolForge

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Related Compounds

Pachycladin E
CID 46833118
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,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
(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
[(1R,5S,8R,9S,10R,13R,14R)-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate
CID 172047788
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,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?
The IUPAC name of (1R,2R,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 46833117) is (1R,2R,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.
What is the SMILES notation for (1R,2R,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?
The canonical SMILES for (1R,2R,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 is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@]3(O)CC[C@@](C)(O3)[C@@H]2O1.
What is the InChIKey of (1R,2R,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?
The InChIKey is UIIHNSMHUFJCOO-BVMALAMASA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)14-7-6-12(3)16-15-10-13(4)20(21)9-8-19(5,23-20)18(22-15)17(14)16/h11,14-18,21H,3-4,6-10H2,1-2,5H3/t14-,15-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1R,2R,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?
(1R,2R,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 has a molecular weight of 318.46 g/mol, XLogP of 3.83, 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)-2-methyl-6,10-dimethylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-5-ol is sourced from PubChem (CID 46833117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).