(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol

C20H32O3 — CID 162908330

IUPAC(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol
SMILESC=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1C[C@]3(C)O[C@@](C)(CC[C@@H]3O)[C@@H]2O1
InChIInChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-20(5)15(21)8-9-19(4,23-20)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16+,17+,18-,19+,20+/m1/s1
InChIKeyXXAIWJXSJHIEOV-RCCSBHPXSA-N
MW320.47 g/mol
LogP3.70
Rot. Bonds1

About (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol

(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol (PubChem CID 162908330) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol.

Molecular Properties

Compound Name(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol
PubChem CID162908330
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol
SMILESC=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1C[C@]3(C)O[C@@](C)(CC[C@@H]3O)[C@@H]2O1
InChIInChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-20(5)15(21)8-9-19(4,23-20)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16+,17+,18-,19+,20+/m1/s1
InChIKeyXXAIWJXSJHIEOV-RCCSBHPXSA-N
XLogP3.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol?
The IUPAC name of (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol (CID 162908330) is (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol.
What is the SMILES notation for (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol?
The canonical SMILES for (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol is C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1C[C@]3(C)O[C@@](C)(CC[C@@H]3O)[C@@H]2O1.
What is the InChIKey of (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol?
The InChIKey is XXAIWJXSJHIEOV-RCCSBHPXSA-N. The full InChI is InChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-20(5)15(21)8-9-19(4,23-20)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol?
(1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol has a molecular weight of 320.47 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,8R,9S,13R,14S)-2,6-dimethyl-10-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecan-5-ol is sourced from PubChem (CID 162908330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).