(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol

C20H34O4 — CID 122196277

IUPAC(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
SMILESC/C1=C\C[C@@H](O)[C@@]2(C)CC[C@@](C(C)C)(C[C@@H](O)[C@]3(C)CC[C@H]1O3)O2
InChIInChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3/b14-6+/t15-,16-,17-,18+,19-,20+/m1/s1
InChIKeyNQFSVTNYDHJLAT-NFWFGCHESA-N
MW338.49 g/mol
LogP3.35
Rot. Bonds1

About (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol

(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol (PubChem CID 122196277) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol.

Molecular Properties

Compound Name(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
PubChem CID122196277
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol
SMILESC/C1=C\C[C@@H](O)[C@@]2(C)CC[C@@](C(C)C)(C[C@@H](O)[C@]3(C)CC[C@H]1O3)O2
InChIInChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3/b14-6+/t15-,16-,17-,18+,19-,20+/m1/s1
InChIKeyNQFSVTNYDHJLAT-NFWFGCHESA-N
XLogP3.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
The IUPAC name of (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol (CID 122196277) is (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol.
What is the SMILES notation for (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
The canonical SMILES for (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol is C/C1=C\C[C@@H](O)[C@@]2(C)CC[C@@](C(C)C)(C[C@@H](O)[C@]3(C)CC[C@H]1O3)O2.
What is the InChIKey of (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
The InChIKey is NQFSVTNYDHJLAT-NFWFGCHESA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3/b14-6+/t15-,16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol?
(1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol has a molecular weight of 338.49 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol is sourced from PubChem (CID 122196277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).