(1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one

C18H22O2 — CID 135061866

IUPAC(1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one
SMILESCC(C)=C1C=C2CCCC[C@@]23OC2=C(C(=O)CCC2)[C@@H]13
InChIInChI=1S/C18H22O2/c1-11(2)13-10-12-6-3-4-9-18(12)17(13)16-14(19)7-5-8-15(16)20-18/h10,17H,3-9H2,1-2H3/t17-,18-/m1/s1
InChIKeyXVYIVGAMFXCOCC-QZTJIDSGSA-N
MW270.37 g/mol
LogP4.23
Rot. Bonds

About (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one

(1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one (PubChem CID 135061866) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one.

Molecular Properties

Compound Name(1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one
PubChem CID135061866
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one
SMILESCC(C)=C1C=C2CCCC[C@@]23OC2=C(C(=O)CCC2)[C@@H]13
InChIInChI=1S/C18H22O2/c1-11(2)13-10-12-6-3-4-9-18(12)17(13)16-14(19)7-5-8-15(16)20-18/h10,17H,3-9H2,1-2H3/t17-,18-/m1/s1
InChIKeyXVYIVGAMFXCOCC-QZTJIDSGSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one?
The IUPAC name of (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one (CID 135061866) is (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one.
What is the SMILES notation for (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one?
The canonical SMILES for (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one is CC(C)=C1C=C2CCCC[C@@]23OC2=C(C(=O)CCC2)[C@@H]13.
What is the InChIKey of (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one?
The InChIKey is XVYIVGAMFXCOCC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H22O2/c1-11(2)13-10-12-6-3-4-9-18(12)17(13)16-14(19)7-5-8-15(16)20-18/h10,17H,3-9H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one?
(1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one has a molecular weight of 270.37 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-propan-2-ylidene-2-oxatetracyclo[7.7.0.01,12.03,8]hexadeca-3(8),11-dien-7-one is sourced from PubChem (CID 135061866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).