(1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol

C21H32O4 — CID 24813010

IUPAC(1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol
SMILESC=C(C)[C@H]1CC(C)=C(OC)[C@H]2[C@@H]1[C@H]1O[C@@H]2C/C(C)=C\C[C@H](O)[C@@]1(C)O
InChIInChI=1S/C21H32O4/c1-11(2)14-10-13(4)19(24-6)18-15-9-12(3)7-8-16(22)21(5,23)20(25-15)17(14)18/h7,14-18,20,22-23H,1,8-10H2,2-6H3/b12-7-/t14-,15-,16+,17-,18-,20-,21-/m1/s1
InChIKeyFEDPRFUPTDTUDC-BXOBFVNGSA-N
MW348.48 g/mol
LogP3.35
Rot. Bonds2

About (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol

(1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol (PubChem CID 24813010) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol.

Molecular Properties

Compound Name(1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol
PubChem CID24813010
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol
SMILESC=C(C)[C@H]1CC(C)=C(OC)[C@H]2[C@@H]1[C@H]1O[C@@H]2C/C(C)=C\C[C@H](O)[C@@]1(C)O
InChIInChI=1S/C21H32O4/c1-11(2)14-10-13(4)19(24-6)18-15-9-12(3)7-8-16(22)21(5,23)20(25-15)17(14)18/h7,14-18,20,22-23H,1,8-10H2,2-6H3/b12-7-/t14-,15-,16+,17-,18-,20-,21-/m1/s1
InChIKeyFEDPRFUPTDTUDC-BXOBFVNGSA-N
XLogP3.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol?
The IUPAC name of (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol (CID 24813010) is (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol.
What is the SMILES notation for (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol?
The canonical SMILES for (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol is C=C(C)[C@H]1CC(C)=C(OC)[C@H]2[C@@H]1[C@H]1O[C@@H]2C/C(C)=C\C[C@H](O)[C@@]1(C)O.
What is the InChIKey of (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol?
The InChIKey is FEDPRFUPTDTUDC-BXOBFVNGSA-N. The full InChI is InChI=1S/C21H32O4/c1-11(2)14-10-13(4)19(24-6)18-15-9-12(3)7-8-16(22)21(5,23)20(25-15)17(14)18/h7,14-18,20,22-23H,1,8-10H2,2-6H3/b12-7-/t14-,15-,16+,17-,18-,20-,21-/m1/s1.
What are the key properties of (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol?
(1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol has a molecular weight of 348.48 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8R,9R,10S,12Z)-3-methoxy-4,9,13-trimethyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-diene-9,10-diol is sourced from PubChem (CID 24813010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).