(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one

C21H26O3 — CID 71741065

IUPAC(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one
SMILESCC1=C2CC(C)(C)[C@@H]3C=C(OC3)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C21H26O3/c1-12-6-15-7-13(2)17-8-16(11-23-17)20(4,5)10-18-14(3)19(22)21(15,9-12)24-18/h6-8,12,16H,9-11H2,1-5H3/b13-7-/t12-,16+,21+/m0/s1
InChIKeyKYGLWMKSYYUXQX-GPGLQCBXSA-N
MW326.44 g/mol
LogP4.47
Rot. Bonds

About (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one

(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one (PubChem CID 71741065) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one.

Molecular Properties

Compound Name(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one
PubChem CID71741065
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one
SMILESCC1=C2CC(C)(C)[C@@H]3C=C(OC3)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C21H26O3/c1-12-6-15-7-13(2)17-8-16(11-23-17)20(4,5)10-18-14(3)19(22)21(15,9-12)24-18/h6-8,12,16H,9-11H2,1-5H3/b13-7-/t12-,16+,21+/m0/s1
InChIKeyKYGLWMKSYYUXQX-GPGLQCBXSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one?
The IUPAC name of (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one (CID 71741065) is (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one.
What is the SMILES notation for (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one?
The canonical SMILES for (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one is CC1=C2CC(C)(C)[C@@H]3C=C(OC3)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O.
What is the InChIKey of (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one?
The InChIKey is KYGLWMKSYYUXQX-GPGLQCBXSA-N. The full InChI is InChI=1S/C21H26O3/c1-12-6-15-7-13(2)17-8-16(11-23-17)20(4,5)10-18-14(3)19(22)21(15,9-12)24-18/h6-8,12,16H,9-11H2,1-5H3/b13-7-/t12-,16+,21+/m0/s1.
What are the key properties of (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one?
(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one has a molecular weight of 326.44 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one is sourced from PubChem (CID 71741065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).