(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one

C21H26O4 — CID 10593413

IUPAC(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
SMILESC=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C)c(o2)[C@H]1OC
InChIInChI=1S/C21H26O4/c1-11(2)15-8-7-14-10-17(25-21(14)22)18(12(3)4)16-9-13(5)19(24-16)20(15)23-6/h9-10,15,17-18,20H,1,3,7-8H2,2,4-6H3/t15-,17+,18-,20-/m0/s1
InChIKeyDISLZNRHPHNCMR-NFBUACBFSA-N
MW342.44 g/mol
LogP4.77
Rot. Bonds3

About (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one

(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one (PubChem CID 10593413) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one.

Molecular Properties

Compound Name(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
PubChem CID10593413
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
SMILESC=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C)c(o2)[C@H]1OC
InChIInChI=1S/C21H26O4/c1-11(2)15-8-7-14-10-17(25-21(14)22)18(12(3)4)16-9-13(5)19(24-16)20(15)23-6/h9-10,15,17-18,20H,1,3,7-8H2,2,4-6H3/t15-,17+,18-,20-/m0/s1
InChIKeyDISLZNRHPHNCMR-NFBUACBFSA-N
XLogP4.77
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one?
The IUPAC name of (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one (CID 10593413) is (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one.
What is the SMILES notation for (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one?
The canonical SMILES for (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one is C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C)c(o2)[C@H]1OC.
What is the InChIKey of (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one?
The InChIKey is DISLZNRHPHNCMR-NFBUACBFSA-N. The full InChI is InChI=1S/C21H26O4/c1-11(2)15-8-7-14-10-17(25-21(14)22)18(12(3)4)16-9-13(5)19(24-16)20(15)23-6/h9-10,15,17-18,20H,1,3,7-8H2,2,4-6H3/t15-,17+,18-,20-/m0/s1.
What are the key properties of (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one?
(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one has a molecular weight of 342.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one is sourced from PubChem (CID 10593413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).