(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one

C20H28O4 — CID 10568580

IUPAC(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/C[C@@H](O)[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O4/c1-12-5-8-15-14(3)19(22)23-16(15)11-13(2)7-10-18-20(4,24-18)17(21)9-6-12/h6,11,16-18,21H,5,7-10H2,1-4H3/b12-6+,13-11+/t16-,17+,18-,20-/m0/s1
InChIKeyPLXYTNVUDOBBTD-HLIUTOOASA-N
MW332.44 g/mol
LogP3.60
Rot. Bonds

About (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one

(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (PubChem CID 10568580) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.

Molecular Properties

Compound Name(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
PubChem CID10568580
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/C[C@@H](O)[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O4/c1-12-5-8-15-14(3)19(22)23-16(15)11-13(2)7-10-18-20(4,24-18)17(21)9-6-12/h6,11,16-18,21H,5,7-10H2,1-4H3/b12-6+,13-11+/t16-,17+,18-,20-/m0/s1
InChIKeyPLXYTNVUDOBBTD-HLIUTOOASA-N
XLogP3.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one with MolForge

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Related Compounds

Vibsanin A
CID 154708213
Vibsanin Q
CID 11154724
7alpha,8beta-Dihydroxydeepoxysarcophine
CID 10806655
[5-Acetoxymethyl-5-hydroxymethyl-dihydro-furan-(3Z)-ylidene]-acetic acid octadecyl ester
CID 10814666
Vibsanin P
CID 643712
(1S,2E,6S,8S,9S,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10711640
Vibsanin S
CID 11293010
(1R,2E,6S,8S,9S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-9-ol
CID 11844357
methyl (E)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate
CID 54671995
(1S,2E,6S,8S,11E,13S)-13-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 11131383
Stachatranone B
CID 145721048
[5-Acetoxymethyl-5-hydroxymethyl-dihydro-furan-(3E)-ylidene]-acetic acid octadecyl ester
CID 10743415

Frequently Asked Questions

What is the IUPAC name of (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The IUPAC name of (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (CID 10568580) is (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.
What is the SMILES notation for (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The canonical SMILES for (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is CC1=C2CC/C(C)=C/C[C@@H](O)[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O.
What is the InChIKey of (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The InChIKey is PLXYTNVUDOBBTD-HLIUTOOASA-N. The full InChI is InChI=1S/C20H28O4/c1-12-5-8-15-14(3)19(22)23-16(15)11-13(2)7-10-18-20(4,24-18)17(21)9-6-12/h6,11,16-18,21H,5,7-10H2,1-4H3/b12-6+,13-11+/t16-,17+,18-,20-/m0/s1.
What are the key properties of (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
(1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one has a molecular weight of 332.44 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6S,8S,9R,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is sourced from PubChem (CID 10568580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).