(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one

C21H30O3 — CID 11438929

IUPAC(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one
SMILESC=C1CCC[C@@]2(C)CC(=O)C3=C(C)CC[C@]4(OCO[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C21H30O3/c1-13-7-6-9-20(5)11-15(22)16-14(2)8-10-21(19(16,3)4)18(17(13)20)23-12-24-21/h17-18H,1,6-12H2,2-5H3/t17-,18-,20-,21+/m0/s1
InChIKeyNCBXKDQDXIXYPO-JYAXBFRTSA-N
MW330.47 g/mol
LogP4.57
Rot. Bonds

About (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one

(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one (PubChem CID 11438929) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one.

Molecular Properties

Compound Name(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one
PubChem CID11438929
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one
SMILESC=C1CCC[C@@]2(C)CC(=O)C3=C(C)CC[C@]4(OCO[C@H]4[C@H]12)C3(C)C
InChIInChI=1S/C21H30O3/c1-13-7-6-9-20(5)11-15(22)16-14(2)8-10-21(19(16,3)4)18(17(13)20)23-12-24-21/h17-18H,1,6-12H2,2-5H3/t17-,18-,20-,21+/m0/s1
InChIKeyNCBXKDQDXIXYPO-JYAXBFRTSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one with MolForge

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Related Compounds

5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
(1S,5S,6R,11S)-3,3,11,15,18,18-hexamethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one
CID 9863069
(1R,2S,3S)-2-(methoxymethoxy)-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-4,7,11-trien-9-one
CID 10870817
(4S,5S)-4-[(1R,2R)-2-formylcyclohexyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene-7-carbaldehyde
CID 10980969
(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one
CID 11119415
10',11',11'-Trimethylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undec-1(10)-ene]-2'-one
CID 24861934
(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 44549574

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one?
The IUPAC name of (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one (CID 11438929) is (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one.
What is the SMILES notation for (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one?
The canonical SMILES for (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one is C=C1CCC[C@@]2(C)CC(=O)C3=C(C)CC[C@]4(OCO[C@H]4[C@H]12)C3(C)C.
What is the InChIKey of (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one?
The InChIKey is NCBXKDQDXIXYPO-JYAXBFRTSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-7-6-9-20(5)11-15(22)16-14(2)8-10-21(19(16,3)4)18(17(13)20)23-12-24-21/h17-18H,1,6-12H2,2-5H3/t17-,18-,20-,21+/m0/s1.
What are the key properties of (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one?
(1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one has a molecular weight of 330.47 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,11S)-11,15,18,18-tetramethyl-7-methylidene-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-one is sourced from PubChem (CID 11438929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).