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

C20H28O4 — CID 10830422

IUPAC(1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@]3(CO)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O4/c1-13-5-4-10-20(12-21)18(24-20)9-7-14(2)11-17-16(8-6-13)15(3)19(22)23-17/h5,11,17-18,21H,4,6-10,12H2,1-3H3/b13-5+,14-11+/t17-,18-,20+/m0/s1
InChIKeyOKIDBWLFMLKQHF-VQYMPLNLSA-N
MW332.44 g/mol
LogP3.61
Rot. Bonds1

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

(1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (PubChem CID 10830422) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.

Molecular Properties

Compound Name(1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
PubChem CID10830422
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@]3(CO)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O4/c1-13-5-4-10-20(12-21)18(24-20)9-7-14(2)11-17-16(8-6-13)15(3)19(22)23-17/h5,11,17-18,21H,4,6-10,12H2,1-3H3/b13-5+,14-11+/t17-,18-,20+/m0/s1
InChIKeyOKIDBWLFMLKQHF-VQYMPLNLSA-N
XLogP3.61
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.61
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,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one with MolForge

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Related Compounds

Sarcophine
CID 6436805
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
methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
CID 5469452
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

Frequently Asked Questions

What is the IUPAC name of (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The IUPAC name of (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (CID 10830422) is (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.
What is the SMILES notation for (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The canonical SMILES for (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is CC1=C2CC/C(C)=C/CC[C@]3(CO)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O.
What is the InChIKey of (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The InChIKey is OKIDBWLFMLKQHF-VQYMPLNLSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-5-4-10-20(12-21)18(24-20)9-7-14(2)11-17-16(8-6-13)15(3)19(22)23-17/h5,11,17-18,21H,4,6-10,12H2,1-3H3/b13-5+,14-11+/t17-,18-,20+/m0/s1.
What are the key properties of (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
(1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-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 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6S,8R,11E)-8-(hydroxymethyl)-3,12,16-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is sourced from PubChem (CID 10830422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).