(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol

C20H34O3 — CID 122196279

IUPAC(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1
InChIInChI=1S/C20H34O3/c1-14(2)20-12-11-18(4,23-20)16(21)9-8-15(3)7-6-10-19(5)17(13-20)22-19/h7,14,16-17,21H,6,8-13H2,1-5H3/b15-7+/t16-,17-,18-,19-,20+/m1/s1
InChIKeyARTVDMKLQDTMGX-RHKYAHEOSA-N
MW322.49 g/mol
LogP4.38
Rot. Bonds1

About (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol

(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol (PubChem CID 122196279) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol.

Molecular Properties

Compound Name(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
PubChem CID122196279
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1
InChIInChI=1S/C20H34O3/c1-14(2)20-12-11-18(4,23-20)16(21)9-8-15(3)7-6-10-19(5)17(13-20)22-19/h7,14,16-17,21H,6,8-13H2,1-5H3/b15-7+/t16-,17-,18-,19-,20+/m1/s1
InChIKeyARTVDMKLQDTMGX-RHKYAHEOSA-N
XLogP4.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol?
The IUPAC name of (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol (CID 122196279) is (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol.
What is the SMILES notation for (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol?
The canonical SMILES for (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol is C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1.
What is the InChIKey of (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol?
The InChIKey is ARTVDMKLQDTMGX-RHKYAHEOSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)20-12-11-18(4,23-20)16(21)9-8-15(3)7-6-10-19(5)17(13-20)22-19/h7,14,16-17,21H,6,8-13H2,1-5H3/b15-7+/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol?
(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol has a molecular weight of 322.49 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol is sourced from PubChem (CID 122196279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).