(1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one

C20H30O3 — CID 163019420

IUPAC(1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC=C1COC(=O)C[C@]3(C)CC[C@@]12O3
InChIInChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3/t15-,18-,19-,20+/m0/s1
InChIKeyKGQVGLJIWBSHKR-MVJPYGJCSA-N
MW318.46 g/mol
LogP4.40
Rot. Bonds

About (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one

(1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one (PubChem CID 163019420) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one.

Molecular Properties

Compound Name(1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
PubChem CID163019420
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC=C1COC(=O)C[C@]3(C)CC[C@@]12O3
InChIInChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3/t15-,18-,19-,20+/m0/s1
InChIKeyKGQVGLJIWBSHKR-MVJPYGJCSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
The IUPAC name of (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one (CID 163019420) is (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one.
What is the SMILES notation for (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
The canonical SMILES for (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one is CC1(C)CCC[C@@]2(C)[C@H]1CC=C1COC(=O)C[C@]3(C)CC[C@@]12O3.
What is the InChIKey of (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
The InChIKey is KGQVGLJIWBSHKR-MVJPYGJCSA-N. The full InChI is InChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3/t15-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
(1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one has a molecular weight of 318.46 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,15S)-2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one is sourced from PubChem (CID 163019420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).