(1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one

C21H32O4 — CID 170990713

IUPAC(1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one
SMILESCO[C@H]1O[C@@H]2C[C@@H](C)[C@](C)(CC/C(C)=C/CC[C@@H]1C)C1=C2C(=O)OC1
InChIInChI=1S/C21H32O4/c1-13-7-6-8-14(2)20(23-5)25-17-11-15(3)21(4,10-9-13)16-12-24-19(22)18(16)17/h7,14-15,17,20H,6,8-12H2,1-5H3/b13-7+/t14-,15+,17+,20-,21-/m0/s1
InChIKeyXIWGEVQHBRKWDH-FLCLTOLOSA-N
MW348.48 g/mol
LogP4.40
Rot. Bonds1

About (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one

(1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one (PubChem CID 170990713) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one.

Molecular Properties

Compound Name(1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one
PubChem CID170990713
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one
SMILESCO[C@H]1O[C@@H]2C[C@@H](C)[C@](C)(CC/C(C)=C/CC[C@@H]1C)C1=C2C(=O)OC1
InChIInChI=1S/C21H32O4/c1-13-7-6-8-14(2)20(23-5)25-17-11-15(3)21(4,10-9-13)16-12-24-19(22)18(16)17/h7,14-15,17,20H,6,8-12H2,1-5H3/b13-7+/t14-,15+,17+,20-,21-/m0/s1
InChIKeyXIWGEVQHBRKWDH-FLCLTOLOSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one?
The IUPAC name of (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one (CID 170990713) is (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one.
What is the SMILES notation for (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one?
The canonical SMILES for (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one is CO[C@H]1O[C@@H]2C[C@@H](C)[C@](C)(CC/C(C)=C/CC[C@@H]1C)C1=C2C(=O)OC1.
What is the InChIKey of (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one?
The InChIKey is XIWGEVQHBRKWDH-FLCLTOLOSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-7-6-8-14(2)20(23-5)25-17-11-15(3)21(4,10-9-13)16-12-24-19(22)18(16)17/h7,14-15,17,20H,6,8-12H2,1-5H3/b13-7+/t14-,15+,17+,20-,21-/m0/s1.
What are the key properties of (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one?
(1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one has a molecular weight of 348.48 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7E,11S,18R)-3-methoxy-4,8,11,18-tetramethyl-2,14-dioxatricyclo[9.5.2.012,16]octadeca-7,12(16)-dien-15-one is sourced from PubChem (CID 170990713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).