(1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one

C20H26O3 — CID 119078067

IUPAC(1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
SMILESCC1=CC[C@@]23OC(=O)O[C@H]2C2=CCCC[C@@]2(C)C/C=C/1C3(C)C
InChIInChI=1S/C20H26O3/c1-13-8-12-20-16(22-17(21)23-20)15-7-5-6-10-19(15,4)11-9-14(13)18(20,2)3/h7-9,16H,5-6,10-12H2,1-4H3/b14-9-/t16-,19-,20+/m0/s1
InChIKeyZNSWCQQBYCUDGD-YNMANSGBSA-N
MW314.43 g/mol
LogP5.08
Rot. Bonds

About (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one

(1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one (PubChem CID 119078067) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one.

Molecular Properties

Compound Name(1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
PubChem CID119078067
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
SMILESCC1=CC[C@@]23OC(=O)O[C@H]2C2=CCCC[C@@]2(C)C/C=C/1C3(C)C
InChIInChI=1S/C20H26O3/c1-13-8-12-20-16(22-17(21)23-20)15-7-5-6-10-19(15,4)11-9-14(13)18(20,2)3/h7-9,16H,5-6,10-12H2,1-4H3/b14-9-/t16-,19-,20+/m0/s1
InChIKeyZNSWCQQBYCUDGD-YNMANSGBSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one with MolForge

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Related Compounds

(2R,3R,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 162933095
(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 162933096
a-Botryoxanthin
CID 15385342
(2R,6S,9E,11S)-6-butyl-7,7,11-trimethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-dien-4-one
CID 11001673
(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane
CID 15479484
(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene
CID 101185909
(4S,5R)-4-butyl-5-[(6R)-6-ethenyl-6-methylcyclohexen-1-yl]-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135066801
(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135072249
(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one
CID 162401116
(1S,5S,11S,13E)-11,15,17,17-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one
CID 162401118
1,2,3,4,6,7,8,8a-Octahydronaphthalene-6,7-diol, 5,8a-dimethyl-3-isopropenyl-, cyclic carbonate, trans-
CID 535096
(2S,6S,9E,11S)-6-butyl-7,7,11-trimethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-dien-4-one
CID 11771532

Frequently Asked Questions

What is the IUPAC name of (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
The IUPAC name of (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one (CID 119078067) is (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one.
What is the SMILES notation for (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
The canonical SMILES for (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one is CC1=CC[C@@]23OC(=O)O[C@H]2C2=CCCC[C@@]2(C)C/C=C/1C3(C)C.
What is the InChIKey of (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
The InChIKey is ZNSWCQQBYCUDGD-YNMANSGBSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-8-12-20-16(22-17(21)23-20)15-7-5-6-10-19(15,4)11-9-14(13)18(20,2)3/h7-9,16H,5-6,10-12H2,1-4H3/b14-9-/t16-,19-,20+/m0/s1.
What are the key properties of (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one?
(1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one has a molecular weight of 314.43 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,11S,13Z)-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-6,13,15-trien-3-one is sourced from PubChem (CID 119078067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).