(1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol

C20H32O4 — CID 51039968

IUPAC(1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C20H32O4/c1-10(2)13-7-6-11(3)17-15-8-12(4)14(21)9-16(22)20(5,23)19(24-15)18(13)17/h6,10,13-19,21-23H,4,7-9H2,1-3,5H3/t13-,14+,15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyPMIONIXTNXHIOX-RNAQZQGESA-N
MW336.47 g/mol
LogP2.43
Rot. Bonds1

About (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol

(1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol (PubChem CID 51039968) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol
PubChem CID51039968
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)[C@@H](O)C[C@@H]1O
InChIInChI=1S/C20H32O4/c1-10(2)13-7-6-11(3)17-15-8-12(4)14(21)9-16(22)20(5,23)19(24-15)18(13)17/h6,10,13-19,21-23H,4,7-9H2,1-3,5H3/t13-,14+,15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyPMIONIXTNXHIOX-RNAQZQGESA-N
XLogP2.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol?
The IUPAC name of (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol (CID 51039968) is (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol.
What is the SMILES notation for (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol?
The canonical SMILES for (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)[C@@H](O)C[C@@H]1O.
What is the InChIKey of (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol?
The InChIKey is PMIONIXTNXHIOX-RNAQZQGESA-N. The full InChI is InChI=1S/C20H32O4/c1-10(2)13-7-6-11(3)17-15-8-12(4)14(21)9-16(22)20(5,23)19(24-15)18(13)17/h6,10,13-19,21-23H,4,7-9H2,1-3,5H3/t13-,14+,15-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol?
(1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol has a molecular weight of 336.47 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,9R,10S,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,10,12-triol is sourced from PubChem (CID 51039968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).